============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 5 0.900 10.686 92.535 69.378 -99.200 -91.000 TYR 15 0.840 1.935 79.768 48.535 -99.200 -91.000 PHE 18 1.000 2.111 86.944 53.652 -99.200 -91.000 TYR 22 0.840 9.075 85.131 44.796 -99.200 -91.000 TYR 35 0.840 20.171 100.317 41.350 -99.200 -91.000 TYR 38 0.840 21.532 98.037 30.991 -99.200 -91.000 TYR 41 0.840 16.342 99.209 41.520 -99.200 -91.000 TRP 50 1.040 24.179 92.514 55.660 -99.200 -91.000 TRP6 50 1.020 24.811 91.869 57.834 -99.200 -91.000 HIS 51 0.900 23.733 97.279 55.870 -99.200 -91.000 TRP 56 1.040 18.096 89.920 67.490 -99.200 -91.000 TRP6 56 1.020 19.139 87.850 67.878 -99.200 -91.000 HIS 59 0.900 24.974 89.981 74.263 -99.200 -91.000 TYR 66 0.840 7.876 91.730 65.890 -99.200 -91.000 TYR 70 0.840 16.222 101.496 55.344 -99.200 -91.000 PHE 72 1.000 9.520 104.508 62.773 -99.200 -91.000 PHE 76 1.000 15.693 106.300 54.003 -99.200 -91.000 PHE 88 1.000 11.628 103.299 52.227 -99.200 -91.000 PHE 90 1.000 12.633 96.780 42.932 -99.200 -91.000 HIS 95 0.900 4.558 98.716 52.823 -99.200 -91.000 PHE 98 1.000 0.571 93.180 46.446 -99.200 -91.000 TRP 100 1.040 -2.152 92.994 51.789 -99.200 -91.000 TRP6 100 1.020 -0.735 91.148 52.160 -99.200 -91.000 PHE 107 1.000 11.767 97.691 55.107 -99.200 -91.000 TRP 125 1.040 9.644 85.891 54.366 -99.200 -91.000 TRP6 125 1.020 7.386 86.516 54.447 -99.200 -91.000 TYR 152 0.840 34.631 94.387 63.391 -99.200 -91.000 PHE 156 1.000 28.571 92.682 63.241 -99.200 -91.000 PHE 157 1.000 28.518 88.233 60.724 -99.200 -91.000 HIS 174 0.900 30.173 91.180 50.975 -99.200 -91.000 HIS 180 0.900 27.451 100.587 44.528 -99.200 -91.000 TYR 186 0.840 36.191 99.709 51.896 -99.200 -91.000 TRP 190 1.040 33.092 91.442 47.154 -99.200 -91.000 TRP6 190 1.020 31.283 92.922 47.428 -99.200 -91.000 PHE 197 1.000 23.217 83.143 46.611 -99.200 -91.000 PHE 201 1.000 33.231 86.186 49.364 -99.200 -91.000 TYR 202 0.840 32.037 80.985 49.625 -99.200 -91.000 TRP 210 1.040 42.501 87.911 46.032 -99.200 -91.000 TRP6 210 1.020 40.704 89.032 44.991 -99.200 -91.000 TRP 222 1.040 43.329 92.380 50.767 -99.200 -91.000 TRP6 222 1.020 45.592 91.728 50.643 -99.200 -91.000 TYR 228 0.840 36.833 89.313 39.191 -99.200 -91.000 TYR 235 0.840 43.558 88.543 51.402 -99.200 -91.000 TYR 243 0.840 35.971 83.256 59.915 -99.200 -91.000 TYR 250 0.840 30.074 76.959 52.617 -99.200 -91.000 PHE 257 1.000 27.200 79.984 48.779 -99.200 -91.000 PHE 258 1.000 23.042 77.824 45.090 -99.200 -91.000 PHE 261 1.000 22.745 83.089 51.305 -99.200 -91.000 PHE 265 1.000 19.051 86.317 53.129 -99.200 -91.000 PHE 275 1.000 8.439 83.166 63.232 -99.200 -91.000 PHE 283 1.000 3.387 81.375 54.070 -99.200 -91.000 PHE 285 1.000 6.701 83.399 49.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cypA1 PRO 3 HA -0.04 0.11 0.49 -0.51 4.44 4.48 2cypA1 PRO 3 HB2 -0.04 -0.01 -0.00 -0.04 2.28 2.19 2cypA1 PRO 3 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.98 2cypA1 PRO 3 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.02 2cypA1 PRO 3 HG3 -0.03 0.09 0.15 -0.04 2.03 2.19 2cypA1 PRO 3 HD2 -0.03 -0.01 0.15 -0.04 3.68 3.76 2cypA1 PRO 3 HD3 -0.02 0.26 0.18 -0.04 3.65 4.03 2cypA1 LEU 4 H -0.09 0.28 0.13 -0.55 8.37 8.14 2cypA1 LEU 4 HA -0.12 0.03 0.59 -0.75 4.35 4.09 2cypA1 LEU 4 HB2 -0.48 0.07 -0.06 -0.04 1.64 1.13 2cypA1 LEU 4 HB3 -0.17 -0.07 0.09 -0.04 1.64 1.44 2cypA1 LEU 4 HD23 0.07 -0.02 0.03 -0.04 0.89 0.92 2cypA1 VAL 5 H -0.18 0.14 0.16 -0.55 8.24 7.81 2cypA1 VAL 5 HA -0.20 0.15 0.75 -0.75 4.13 4.08 2cypA1 VAL 5 HB -0.09 -0.04 0.12 -0.04 2.12 2.07 2cypA1 VAL 5 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.75 2cypA1 VAL 5 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.70 2cypA1 HIS 6 H -0.23 0.27 0.04 -0.55 8.41 7.94 2cypA1 HIS 6 HA -0.49 0.14 0.83 -0.75 4.63 4.36 2cypA1 HIS 6 HB2 -0.56 0.26 0.21 -0.04 3.26 3.14 2cypA1 HIS 6 HB3 -2.17 -0.07 0.04 -0.04 3.20 0.97 2cypA1 HIS 6 HD2 -0.22 0.04 0.11 -0.04 6.97 6.85 2cypA1 HIS 6 HE1 0.06 0.10 0.09 -0.04 7.75 7.96 2cypA1 VAL 7 H -0.06 0.17 -0.02 -0.55 8.24 7.78 2cypA1 VAL 7 HA -0.11 0.28 1.00 -0.75 4.13 4.54 2cypA1 VAL 7 HB -0.06 -0.03 0.07 -0.04 2.12 2.06 2cypA1 VAL 7 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 2cypA1 VAL 7 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 2cypA1 ALA 8 H -0.18 0.59 0.32 -0.55 8.40 8.58 2cypA1 ALA 8 HA 0.08 0.29 0.55 -0.75 4.34 4.51 2cypA1 ALA 8 HB3 -0.32 -0.02 0.08 -0.04 1.41 1.11 2cypA1 SER 9 H 0.02 0.55 0.22 -0.55 8.46 8.71 2cypA1 SER 9 HA 0.05 0.11 0.55 -0.75 4.49 4.45 2cypA1 SER 9 HB2 0.06 0.02 -0.18 -0.04 3.95 3.81 2cypA1 SER 9 HB3 0.05 -0.01 0.07 -0.04 3.93 4.00 2cypA1 VAL 10 H 0.08 0.16 -0.01 -0.55 8.24 7.92 2cypA1 VAL 10 HA 0.19 -0.11 0.30 -0.75 4.13 3.75 2cypA1 VAL 10 HG13 0.25 0.04 -0.01 -0.04 0.97 1.21 2cypA1 GLU 11 H 0.32 0.01 0.18 -0.55 8.60 8.57 2cypA1 GLU 11 HA 0.17 0.07 0.58 -0.75 4.29 4.36 2cypA1 GLU 11 HB2 0.43 -0.11 0.10 -0.04 2.09 2.46 2cypA1 GLU 11 HB3 0.35 0.10 0.00 -0.04 1.99 2.41 2cypA1 GLU 11 HG2 0.46 0.27 0.21 -0.04 2.34 3.23 2cypA1 GLU 11 HG3 0.26 0.09 0.19 -0.04 2.34 2.83 2cypA1 LYS 12 H 0.08 0.14 0.16 -0.55 8.42 8.24 2cypA1 LYS 12 HA 0.04 0.02 0.23 -0.75 4.32 3.85 2cypA1 LYS 12 HB2 0.04 0.03 0.16 -0.04 1.87 2.05 2cypA1 LYS 12 HB3 0.01 -0.00 0.13 -0.04 1.79 1.89 2cypA1 LYS 12 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.29 2cypA1 LYS 12 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 2cypA1 LYS 12 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2cypA1 LYS 12 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 2cypA1 GLY 13 H 0.01 0.14 0.14 -0.55 8.43 8.18 2cypA1 GLY 13 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 2cypA1 GLY 13 HA3 -0.06 -0.00 0.29 -0.51 4.01 3.73 2cypA1 ARG 14 H -0.05 0.58 -0.27 -0.55 8.46 8.17 2cypA1 ARG 14 HA -0.30 0.01 0.47 -0.75 4.34 3.77 2cypA1 ARG 14 HB2 0.01 0.02 0.04 -0.04 1.90 1.93 2cypA1 ARG 14 HB3 -0.65 -0.09 0.04 -0.04 1.80 1.07 2cypA1 ARG 14 HG2 -0.36 0.22 -0.35 -0.04 1.67 1.14 2cypA1 ARG 14 HG3 -0.77 -0.07 -0.13 -0.04 1.67 0.66 2cypA1 ARG 14 HD2 -2.01 -0.08 -0.04 -0.04 3.22 1.04 2cypA1 ARG 14 HD3 -0.72 0.00 -0.10 -0.04 3.22 2.35 2cypA1 SER 15 H -0.14 0.02 0.19 -0.55 8.46 7.98 2cypA1 SER 15 HA 0.27 0.29 0.56 -0.75 4.49 4.86 2cypA1 SER 15 HB2 0.15 -0.09 0.24 -0.04 3.95 4.21 2cypA1 SER 15 HB3 0.08 0.20 -0.01 -0.04 3.93 4.15 2cypA1 TYR 16 H 0.16 0.26 0.15 -0.55 8.29 8.31 2cypA1 TYR 16 HA -0.66 0.09 0.47 -0.75 4.56 3.71 2cypA1 TYR 16 HB2 -0.35 0.11 0.13 -0.04 3.06 2.90 2cypA1 TYR 16 HB3 -0.05 0.01 0.18 -0.04 2.98 3.08 2cypA1 TYR 16 HD2 -0.23 -0.02 -0.03 -0.04 7.15 6.83 2cypA1 TYR 16 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.71 2cypA1 GLU 17 H -0.02 0.13 -0.13 -0.55 8.60 8.04 2cypA1 GLU 17 HA -0.38 0.08 0.20 -0.75 4.29 3.44 2cypA1 ASP 18 H -0.19 0.12 -0.34 -0.55 8.40 7.45 2cypA1 ASP 18 HA -0.12 0.11 0.40 -0.75 4.63 4.28 2cypA1 ASP 18 HB2 -0.60 0.14 0.17 -0.04 2.71 2.38 2cypA1 ASP 18 HB3 -0.76 0.05 0.02 -0.04 2.70 1.97 2cypA1 PHE 19 H -0.11 0.39 -0.06 -0.55 8.34 8.00 2cypA1 PHE 19 HA -0.05 0.04 0.48 -0.75 4.62 4.35 2cypA1 PHE 19 HB2 0.02 0.11 0.13 -0.04 3.15 3.37 2cypA1 PHE 19 HB3 0.22 0.01 -0.02 -0.04 3.06 3.23 2cypA1 PHE 19 HD2 0.10 0.05 -0.12 -0.04 7.28 7.27 2cypA1 PHE 19 HE2 0.44 0.01 -0.11 -0.04 7.38 7.68 2cypA1 PHE 19 HZ 0.45 -0.06 0.00 -0.04 7.32 7.67 2cypA1 GLN 20 H -0.23 0.60 -0.03 -0.55 8.47 8.26 2cypA1 GLN 20 HA -0.30 0.01 0.51 -0.75 4.36 3.83 2cypA1 GLN 20 HB2 -0.39 -0.02 0.06 -0.04 2.15 1.76 2cypA1 GLN 20 HB3 -0.44 0.08 0.04 -0.04 2.02 1.66 2cypA1 GLN 20 HG2 -0.08 0.02 -0.03 -0.04 2.40 2.27 2cypA1 GLN 20 HG3 -0.09 -0.01 -0.10 -0.04 2.39 2.15 2cypA1 GLN 20 HE21 -0.39 0.44 0.08 -0.04 6.97 7.06 2cypA1 GLN 20 HE22 -0.10 -0.09 0.04 -0.04 7.69 7.50 2cypA1 LYS 21 H -0.15 0.40 -0.28 -0.55 8.42 7.83 2cypA1 LYS 21 HA -0.05 0.03 0.52 -0.75 4.32 4.07 2cypA1 LYS 21 HB2 -0.08 0.24 0.12 -0.04 1.87 2.12 2cypA1 LYS 21 HB3 0.11 -0.02 -0.08 -0.04 1.79 1.76 2cypA1 LYS 21 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.39 2cypA1 LYS 21 HG3 -0.03 0.16 0.11 -0.04 1.46 1.66 2cypA1 LYS 21 HD2 0.18 0.00 -0.00 -0.04 1.69 1.83 2cypA1 LYS 21 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 2cypA1 VAL 22 H -0.38 0.34 -0.17 -0.55 8.24 7.47 2cypA1 VAL 22 HA -0.94 0.07 0.61 -0.75 4.13 3.12 2cypA1 VAL 22 HB -0.40 0.12 0.16 -0.04 2.12 1.95 2cypA1 VAL 22 HG13 -0.49 -0.01 -0.08 -0.04 0.97 0.35 2cypA1 VAL 22 HG23 -0.97 0.06 0.04 -0.04 0.95 0.05 2cypA1 TYR 23 H -0.34 0.67 -0.01 -0.55 8.29 8.06 2cypA1 TYR 23 HA -0.38 0.04 0.38 -0.75 4.56 3.84 2cypA1 TYR 23 HB2 -1.06 0.02 0.08 -0.04 3.06 2.06 2cypA1 TYR 23 HB3 -0.50 0.11 0.20 -0.04 2.98 2.76 2cypA1 TYR 23 HD2 -0.30 0.03 -0.23 -0.04 7.15 6.61 2cypA1 TYR 23 HE2 0.01 -0.06 -0.07 -0.04 6.85 6.69 2cypA1 ASN 24 H -0.02 0.50 -0.27 -0.55 8.53 8.19 2cypA1 ASN 24 HA 0.11 -0.04 0.23 -0.75 4.76 4.30 2cypA1 ASN 24 HB2 0.01 0.12 0.15 -0.04 2.88 3.11 2cypA1 ASN 24 HB3 0.03 -0.07 0.01 -0.04 2.79 2.72 2cypA1 ASN 24 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.92 2cypA1 ASN 24 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2cypA1 ALA 25 H -0.11 0.45 -0.36 -0.55 8.40 7.84 2cypA1 ALA 25 HA -0.00 0.02 0.40 -0.75 4.34 4.00 2cypA1 ALA 25 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 2cypA1 ILE 26 H -0.17 0.56 -0.07 -0.55 8.25 8.02 2cypA1 ILE 26 HA -0.05 0.05 0.59 -0.75 4.18 4.01 2cypA1 ILE 26 HB -0.28 0.10 0.17 -0.04 1.89 1.84 2cypA1 ILE 26 HG12 -0.05 -0.03 0.04 -0.04 1.49 1.41 2cypA1 ILE 26 HG13 -0.16 0.01 0.07 -0.04 1.21 1.09 2cypA1 ILE 26 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2cypA1 ILE 26 HD13 -0.24 -0.01 -0.14 -0.04 0.88 0.45 2cypA1 ALA 27 H -0.23 0.74 -0.08 -0.55 8.40 8.28 2cypA1 ALA 27 HA -0.11 -0.00 0.25 -0.75 4.34 3.73 2cypA1 ALA 27 HB3 -0.16 -0.00 0.05 -0.04 1.41 1.26 2cypA1 LEU 28 H -0.03 0.68 -0.07 -0.55 8.37 8.41 2cypA1 LEU 28 HA 0.02 -0.02 0.56 -0.75 4.35 4.16 2cypA1 LEU 28 HB2 -0.01 0.11 0.21 -0.04 1.64 1.91 2cypA1 LEU 28 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 2cypA1 LEU 28 HG 0.02 0.02 0.11 -0.04 1.64 1.75 2cypA1 LEU 28 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2cypA1 LEU 28 HD23 0.02 -0.03 0.03 -0.04 0.89 0.88 2cypA1 LYS 29 H -0.03 0.52 -0.28 -0.55 8.42 8.07 2cypA1 LYS 29 HA -0.04 -0.01 0.48 -0.75 4.32 4.00 2cypA1 LYS 29 HB2 -0.23 0.09 0.18 -0.04 1.87 1.87 2cypA1 LYS 29 HB3 -0.25 0.10 0.16 -0.04 1.79 1.76 2cypA1 LYS 29 HG2 -0.60 -0.06 0.00 -0.04 1.46 0.76 2cypA1 LYS 29 HG3 -0.28 -0.07 0.10 -0.04 1.46 1.18 2cypA1 LYS 29 HD2 -0.45 -0.05 0.04 -0.04 1.69 1.19 2cypA1 LYS 29 HD3 -1.09 0.05 0.07 -0.04 1.68 0.67 2cypA1 LYS 29 HE2 -0.59 0.03 0.14 -0.04 2.99 2.52 2cypA1 LYS 29 HE3 -1.51 -0.02 0.15 -0.04 2.99 1.56 2cypA1 LEU 30 H 0.15 0.58 -0.17 -0.55 8.37 8.38 2cypA1 LEU 30 HA 0.26 -0.06 0.44 -0.75 4.35 4.23 2cypA1 LEU 30 HB2 0.06 0.22 0.14 -0.04 1.64 2.01 2cypA1 LEU 30 HB3 0.06 -0.02 -0.13 -0.04 1.64 1.50 2cypA1 LEU 30 HG 0.13 0.12 -0.07 -0.04 1.64 1.77 2cypA1 LEU 30 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 2cypA1 LEU 30 HD23 -0.14 -0.02 -0.09 -0.04 0.89 0.60 2cypA1 ARG 31 H 0.07 0.42 -0.21 -0.55 8.46 8.19 2cypA1 ARG 31 HA 0.08 0.07 0.54 -0.75 4.34 4.27 2cypA1 ARG 31 HB2 0.05 0.10 -0.07 -0.04 1.90 1.94 2cypA1 ARG 31 HB3 0.06 -0.05 -0.08 -0.04 1.80 1.68 2cypA1 ARG 31 HG2 0.05 -0.01 0.05 -0.04 1.67 1.71 2cypA1 ARG 31 HG3 0.04 0.07 0.07 -0.04 1.67 1.82 2cypA1 ARG 31 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.19 2cypA1 ARG 31 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2cypA1 GLU 32 H 0.08 0.29 -0.29 -0.55 8.60 8.13 2cypA1 GLU 32 HA 0.07 0.10 0.66 -0.75 4.29 4.36 2cypA1 ASP 33 H 0.15 0.67 -0.02 -0.55 8.40 8.66 2cypA1 ASP 33 HA 0.14 0.06 0.69 -0.75 4.63 4.76 2cypA1 ASP 33 HB2 0.31 0.22 0.26 -0.04 2.71 3.47 2cypA1 ASP 33 HB3 0.40 -0.13 0.24 -0.04 2.70 3.16 2cypA1 ASP 34 H 0.13 0.40 -0.38 -0.55 8.40 8.01 2cypA1 ASP 34 HA 0.14 0.09 0.51 -0.75 4.63 4.62 2cypA1 ASP 34 HB2 0.15 0.03 0.06 -0.04 2.71 2.91 2cypA1 ASP 34 HB3 0.13 0.22 -0.16 -0.04 2.70 2.85 2cypA1 GLU 35 H 0.04 0.10 -0.21 -0.55 8.60 7.99 2cypA1 GLU 35 HA -0.85 0.22 0.68 -0.75 4.29 3.59 2cypA1 TYR 36 H 0.04 0.19 -0.23 -0.55 8.29 7.74 2cypA1 TYR 36 HA -0.19 0.00 0.27 -0.75 4.56 3.88 2cypA1 TYR 36 HB2 -0.43 0.06 0.03 -0.04 3.06 2.68 2cypA1 TYR 36 HB3 -0.53 -0.00 -0.05 -0.04 2.98 2.36 2cypA1 TYR 36 HD2 -0.39 0.07 -0.31 -0.04 7.15 6.48 2cypA1 TYR 36 HE2 -0.17 -0.01 -0.06 -0.04 6.85 6.57 2cypA1 ASP 37 H -0.64 0.12 0.15 -0.55 8.40 7.47 2cypA1 ASP 37 HA -0.40 0.02 0.37 -0.75 4.63 3.87 2cypA1 ASP 37 HB2 -1.40 -0.03 -0.15 -0.04 2.71 1.09 2cypA1 ASP 37 HB3 -0.36 0.09 0.19 -0.04 2.70 2.58 2cypA1 ASN 38 H -0.21 0.11 -0.00 -0.55 8.53 7.88 2cypA1 ASN 38 HA -0.07 0.03 0.29 -0.75 4.76 4.25 2cypA1 ASN 38 HB2 -0.03 0.08 -0.24 -0.04 2.88 2.66 2cypA1 ASN 38 HB3 0.05 0.04 0.15 -0.04 2.79 2.99 2cypA1 TYR 39 H -0.32 0.28 -0.46 -0.55 8.29 7.23 2cypA1 TYR 39 HA 0.02 0.19 0.34 -0.75 4.56 4.35 2cypA1 TYR 39 HB2 0.00 0.19 -0.02 -0.04 3.06 3.19 2cypA1 TYR 39 HB3 0.02 -0.01 0.21 -0.04 2.98 3.16 2cypA1 TYR 39 HD2 0.02 0.08 -0.14 -0.04 7.15 7.06 2cypA1 TYR 39 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 2cypA1 ILE 40 H -0.05 0.35 -0.48 -0.55 8.25 7.52 2cypA1 ILE 40 HA 0.05 0.05 0.71 -0.75 4.18 4.23 2cypA1 ILE 40 HB -0.04 -0.01 0.07 -0.04 1.89 1.86 2cypA1 ILE 40 HG12 0.03 -0.09 0.01 -0.04 1.49 1.41 2cypA1 ILE 40 HG13 0.01 0.15 -0.02 -0.04 1.21 1.31 2cypA1 ILE 40 HG23 0.05 -0.05 -0.10 -0.04 0.93 0.79 2cypA1 ILE 40 HD13 0.01 -0.05 -0.03 -0.04 0.88 0.76 2cypA1 GLY 41 H -0.02 0.47 -0.08 -0.55 8.43 8.26 2cypA1 GLY 41 HA2 0.09 -0.03 0.25 -0.51 4.01 3.81 2cypA1 GLY 41 HA3 0.09 0.19 0.48 -0.51 4.01 4.26 2cypA1 TYR 42 H 0.15 0.28 0.15 -0.55 8.29 8.32 2cypA1 TYR 42 HA -0.08 0.08 0.45 -0.75 4.56 4.25 2cypA1 TYR 42 HB2 -0.72 0.08 0.10 -0.04 3.06 2.48 2cypA1 TYR 42 HB3 -0.90 -0.03 0.08 -0.04 2.98 2.08 2cypA1 TYR 42 HD2 -0.28 0.08 0.03 -0.04 7.15 6.94 2cypA1 TYR 42 HE2 -0.25 0.03 0.01 -0.04 6.85 6.59 2cypA1 GLY 43 H 0.02 0.20 -0.29 -0.55 8.43 7.81 2cypA1 GLY 43 HA2 -0.05 0.00 0.26 -0.51 4.01 3.72 2cypA1 GLY 43 HA3 0.01 0.18 0.26 -0.51 4.01 3.95 2cypA1 PRO 44 HA 0.05 0.08 0.31 -0.51 4.44 4.36 2cypA1 PRO 44 HB2 0.11 -0.05 -0.06 -0.04 2.28 2.25 2cypA1 PRO 44 HB3 0.09 0.11 -0.27 -0.04 2.02 1.91 2cypA1 PRO 44 HG2 0.07 0.08 0.06 -0.04 2.03 2.21 2cypA1 PRO 44 HG3 0.05 0.11 0.06 -0.04 2.03 2.21 2cypA1 PRO 44 HD2 0.06 0.24 -0.17 -0.04 3.68 3.77 2cypA1 PRO 44 HD3 0.04 0.13 0.06 -0.04 3.65 3.84 2cypA1 VAL 45 H 0.09 0.21 -0.24 -0.55 8.24 7.75 2cypA1 VAL 45 HA 0.07 0.04 0.50 -0.75 4.13 3.99 2cypA1 VAL 45 HB 0.15 0.01 0.07 -0.04 2.12 2.31 2cypA1 VAL 45 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 2cypA1 VAL 45 HG23 0.05 -0.01 0.03 -0.04 0.95 0.97 2cypA1 LEU 46 H -0.02 0.43 -0.34 -0.55 8.37 7.90 2cypA1 LEU 46 HA -0.02 -0.02 0.20 -0.75 4.35 3.76 2cypA1 LEU 46 HB2 -0.06 0.14 0.05 -0.04 1.64 1.72 2cypA1 LEU 46 HB3 -0.03 -0.03 -0.26 -0.04 1.64 1.28 2cypA1 LEU 46 HG -0.30 0.21 -0.02 -0.04 1.64 1.49 2cypA1 LEU 46 HD13 -0.31 -0.02 -0.07 -0.04 0.93 0.49 2cypA1 LEU 46 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.65 2cypA1 VAL 47 H 0.05 0.53 -0.01 -0.55 8.24 8.26 2cypA1 VAL 47 HA 0.20 -0.01 0.65 -0.75 4.13 4.22 2cypA1 VAL 47 HB 0.06 0.12 0.11 -0.04 2.12 2.38 2cypA1 VAL 47 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2cypA1 VAL 47 HG23 0.01 0.07 0.03 -0.04 0.95 1.02 2cypA1 ARG 48 H 0.11 0.64 -0.12 -0.55 8.46 8.53 2cypA1 ARG 48 HA 0.39 0.03 0.45 -0.75 4.34 4.45 2cypA1 ARG 48 HB2 0.13 0.09 0.06 -0.04 1.90 2.14 2cypA1 ARG 48 HB3 0.02 0.07 0.04 -0.04 1.80 1.89 2cypA1 ARG 48 HG2 -0.32 -0.05 -0.14 -0.04 1.67 1.12 2cypA1 ARG 48 HG3 0.28 -0.02 0.01 -0.04 1.67 1.91 2cypA1 ARG 48 HD2 0.15 0.01 -0.05 -0.04 3.22 3.30 2cypA1 ARG 48 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 2cypA1 LEU 49 H 0.01 0.61 -0.12 -0.55 8.37 8.33 2cypA1 LEU 49 HA -0.23 -0.01 0.51 -0.75 4.35 3.86 2cypA1 LEU 49 HB2 -0.13 -0.02 0.11 -0.04 1.64 1.56 2cypA1 LEU 49 HB3 -0.04 0.13 0.14 -0.04 1.64 1.83 2cypA1 LEU 49 HG -0.27 0.00 -0.24 -0.04 1.64 1.09 2cypA1 LEU 49 HD13 -0.85 -0.02 0.01 -0.04 0.93 0.03 2cypA1 LEU 49 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 2cypA1 ALA 50 H 0.13 0.55 -0.20 -0.55 8.40 8.33 2cypA1 ALA 50 HA 0.12 -0.03 0.33 -0.75 4.34 4.00 2cypA1 ALA 50 HB3 0.23 0.04 0.13 -0.04 1.41 1.78 2cypA1 TRP 51 H 0.41 0.42 -0.26 -0.55 7.97 7.99 2cypA1 TRP 51 HA 0.18 0.04 0.60 -0.75 4.62 4.69 2cypA1 TRP 51 HB2 0.30 -0.01 0.05 -0.04 3.23 3.52 2cypA1 TRP 51 HB3 0.23 0.12 0.13 -0.04 3.23 3.67 2cypA1 TRP 51 HD1 0.22 -0.02 0.01 -0.04 7.22 7.39 2cypA1 TRP 51 HE1 0.32 -0.02 -0.06 -0.04 10.20 10.40 2cypA1 TRP 51 HE3 0.22 0.00 -0.00 -0.04 7.59 7.77 2cypA1 TRP 51 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.36 2cypA1 TRP 51 HZ3 0.32 0.04 -0.01 -0.04 7.13 7.43 2cypA1 TRP 51 HH2 0.06 0.01 -0.02 -0.04 7.19 7.21 2cypA1 HIS 52 H -0.00 0.77 0.00 -0.55 8.41 8.63 2cypA1 HIS 52 HA -0.82 0.04 0.43 -0.75 4.63 3.53 2cypA1 HIS 52 HB2 -0.27 0.11 0.14 -0.04 3.26 3.20 2cypA1 HIS 52 HB3 -0.26 -0.06 -0.07 -0.04 3.20 2.76 2cypA1 HIS 52 HD2 -1.30 -0.06 -0.07 -0.04 6.97 5.50 2cypA1 HIS 52 HE1 0.00 0.19 0.04 -0.04 7.75 7.94 2cypA1 THR 53 H -0.07 0.58 -0.27 -0.55 8.28 7.97 2cypA1 THR 53 HA -0.02 0.03 0.56 -0.75 4.39 4.21 2cypA1 THR 53 HB 0.10 -0.13 -0.02 -0.04 4.32 4.23 2cypA1 THR 53 HG23 -0.42 0.00 -0.04 -0.04 1.22 0.72 2cypA1 SER 54 H 0.05 0.39 -0.33 -0.55 8.46 8.02 2cypA1 SER 54 HA 0.07 -0.03 0.68 -0.75 4.49 4.46 2cypA1 SER 54 HB2 0.17 0.07 0.10 -0.04 3.95 4.26 2cypA1 SER 54 HB3 0.07 0.21 0.16 -0.04 3.93 4.33 2cypA1 GLY 55 H -0.15 0.26 -0.24 -0.55 8.43 7.75 2cypA1 GLY 55 HA2 0.21 0.09 0.16 -0.51 4.01 3.96 2cypA1 GLY 55 HA3 -0.46 0.04 0.27 -0.51 4.01 3.35 2cypA1 THR 56 H 0.01 0.14 -0.48 -0.55 8.28 7.40 2cypA1 THR 56 HA 0.01 0.10 0.46 -0.75 4.39 4.20 2cypA1 THR 56 HB 0.06 -0.03 0.05 -0.04 4.32 4.35 2cypA1 THR 56 HG23 -0.02 0.04 -0.03 -0.04 1.22 1.17 2cypA1 TRP 57 H 0.27 0.21 -0.28 -0.55 7.97 7.63 2cypA1 TRP 57 HA 0.02 0.16 0.19 -0.75 4.62 4.24 2cypA1 TRP 57 HB2 0.04 -0.01 0.04 -0.04 3.23 3.26 2cypA1 TRP 57 HB3 0.03 0.01 -0.02 -0.04 3.23 3.20 2cypA1 TRP 57 HD1 0.05 0.23 -0.49 -0.04 7.22 6.97 2cypA1 TRP 57 HE1 0.01 0.00 -0.08 -0.04 10.20 10.09 2cypA1 TRP 57 HE3 0.01 0.01 -0.11 -0.04 7.59 7.45 2cypA1 TRP 57 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.37 2cypA1 TRP 57 HZ3 -0.01 0.09 -0.26 -0.04 7.13 6.91 2cypA1 TRP 57 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.08 2cypA1 ASP 58 H -0.63 0.51 0.17 -0.55 8.40 7.91 2cypA1 ASP 58 HA -0.48 0.21 0.81 -0.75 4.63 4.42 2cypA1 ASP 58 HB2 -0.17 0.18 -0.05 -0.04 2.71 2.63 2cypA1 ASP 58 HB3 -0.26 -0.18 0.20 -0.04 2.70 2.42 2cypA1 LYS 59 H -1.01 0.72 0.23 -0.55 8.42 7.80 2cypA1 LYS 59 HA -1.71 0.06 0.41 -0.75 4.32 2.32 2cypA1 LYS 59 HB2 -0.36 -0.04 0.07 -0.04 1.87 1.50 2cypA1 LYS 59 HB3 -0.70 0.09 0.07 -0.04 1.79 1.21 2cypA1 LYS 59 HG2 -0.69 0.07 0.13 -0.04 1.46 0.93 2cypA1 LYS 59 HG3 -0.87 -0.05 -0.32 -0.04 1.46 0.18 2cypA1 LYS 59 HD2 -0.20 -0.06 -0.03 -0.04 1.69 1.35 2cypA1 LYS 59 HD3 -0.17 0.02 -0.01 -0.04 1.68 1.49 2cypA1 LYS 59 HE2 -0.33 -0.02 -0.03 -0.04 2.99 2.56 2cypA1 LYS 59 HE3 -0.38 -0.08 -0.04 -0.04 2.99 2.45 2cypA1 HIS 60 H -0.47 0.01 -0.43 -0.55 8.41 6.97 2cypA1 HIS 60 HA -0.16 0.13 0.58 -0.75 4.63 4.43 2cypA1 HIS 60 HB2 -0.16 -0.02 0.09 -0.04 3.26 3.13 2cypA1 HIS 60 HB3 -0.11 0.03 0.07 -0.04 3.20 3.15 2cypA1 HIS 60 HD2 -0.09 0.02 0.02 -0.04 6.97 6.88 2cypA1 HIS 60 HE1 -0.11 0.01 -0.01 -0.04 7.75 7.59 2cypA1 ASP 61 H -0.18 0.11 -0.05 -0.55 8.40 7.74 2cypA1 ASP 61 HA -0.05 0.23 0.84 -0.75 4.63 4.89 2cypA1 ASP 61 HB2 -0.04 0.07 0.07 -0.04 2.71 2.77 2cypA1 ASP 61 HB3 -0.03 0.01 -0.20 -0.04 2.70 2.44 2cypA1 ASN 62 H -0.25 0.28 0.03 -0.55 8.53 8.04 2cypA1 ASN 62 HA 0.09 0.07 0.33 -0.75 4.76 4.50 2cypA1 ASN 62 HB2 0.04 -0.03 -0.12 -0.04 2.88 2.73 2cypA1 ASN 62 HB3 -0.04 0.02 0.08 -0.04 2.79 2.81 2cypA1 ASN 62 HD21 -0.02 0.21 0.13 -0.04 7.03 7.31 2cypA1 ASN 62 HD22 -0.12 0.45 0.09 -0.04 7.74 8.11 2cypA1 THR 63 H -0.10 -0.06 -0.17 -0.55 8.28 7.40 2cypA1 THR 63 HA 0.16 0.12 0.68 -0.75 4.39 4.59 2cypA1 THR 63 HB -0.03 0.00 0.03 -0.04 4.32 4.29 2cypA1 THR 63 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 2cypA1 GLY 64 H 0.16 0.12 0.12 -0.55 8.43 8.29 2cypA1 GLY 64 HA2 0.16 0.00 0.28 -0.51 4.01 3.95 2cypA1 GLY 64 HA3 0.17 0.12 0.19 -0.51 4.01 3.98 2cypA1 GLY 65 H 0.20 -0.01 -0.06 -0.55 8.43 8.01 2cypA1 GLY 65 HA2 0.17 0.25 0.38 -0.51 4.01 4.30 2cypA1 GLY 65 HA3 0.15 0.21 0.59 -0.51 4.01 4.46 2cypA1 SER 66 H -0.00 0.35 0.18 -0.55 8.46 8.44 2cypA1 SER 66 HA 0.11 0.12 0.26 -0.75 4.49 4.23 2cypA1 SER 66 HB2 0.10 -0.13 0.08 -0.04 3.95 3.95 2cypA1 SER 66 HB3 0.05 0.05 0.14 -0.04 3.93 4.12 2cypA1 TYR 67 H 0.13 0.25 -0.31 -0.55 8.29 7.81 2cypA1 TYR 67 HA -0.06 -0.02 0.27 -0.75 4.56 3.99 2cypA1 TYR 67 HB2 -0.12 0.11 -0.04 -0.04 3.06 2.97 2cypA1 TYR 67 HB3 -0.26 0.06 -0.01 -0.04 2.98 2.73 2cypA1 TYR 67 HD2 -0.32 0.01 -0.13 -0.04 7.15 6.66 2cypA1 TYR 67 HE2 -0.09 0.07 -0.26 -0.04 6.85 6.52 2cypA1 GLY 68 H 0.12 0.23 -0.15 -0.55 8.43 8.08 2cypA1 GLY 68 HA2 -0.05 0.43 0.65 -0.51 4.01 4.53 2cypA1 GLY 68 HA3 0.10 0.04 0.33 -0.51 4.01 3.97 2cypA1 GLY 69 H 0.11 0.40 -0.43 -0.55 8.43 7.96 2cypA1 GLY 69 HA2 0.34 0.10 0.14 -0.51 4.01 4.08 2cypA1 GLY 69 HA3 0.08 -0.11 0.29 -0.51 4.01 3.76 2cypA1 THR 70 H 0.22 0.18 -0.27 -0.55 8.28 7.86 2cypA1 THR 70 HA 0.21 0.13 0.25 -0.75 4.39 4.23 2cypA1 THR 70 HB 0.35 -0.05 0.07 -0.04 4.32 4.65 2cypA1 THR 70 HG23 0.26 0.03 -0.25 -0.04 1.22 1.23 2cypA1 TYR 71 H 0.34 0.11 -0.45 -0.55 8.29 7.74 2cypA1 TYR 71 HA 0.06 0.06 0.30 -0.75 4.56 4.22 2cypA1 TYR 71 HB2 -0.08 0.04 -0.03 -0.04 3.06 2.96 2cypA1 TYR 71 HB3 -0.20 -0.01 -0.08 -0.04 2.98 2.64 2cypA1 TYR 71 HD2 -0.22 0.02 -0.20 -0.04 7.15 6.71 2cypA1 TYR 71 HE2 -0.09 0.02 -0.04 -0.04 6.85 6.69 2cypA1 ARG 72 H 0.14 0.29 -0.34 -0.55 8.46 8.00 2cypA1 ARG 72 HA -0.25 0.07 0.47 -0.75 4.34 3.87 2cypA1 ARG 72 HB2 -0.09 -0.03 0.10 -0.04 1.90 1.83 2cypA1 ARG 72 HB3 0.20 -0.01 0.09 -0.04 1.80 2.04 2cypA1 ARG 72 HG2 -0.51 0.11 0.06 -0.04 1.67 1.29 2cypA1 ARG 72 HG3 -1.05 -0.06 -0.23 -0.04 1.67 0.29 2cypA1 ARG 72 HD2 -0.12 -0.04 0.02 -0.04 3.22 3.04 2cypA1 ARG 72 HD3 -0.08 0.01 0.09 -0.04 3.22 3.20 2cypA1 PHE 73 H -0.06 0.48 -0.29 -0.55 8.34 7.91 2cypA1 PHE 73 HA -0.06 0.08 0.67 -0.75 4.62 4.55 2cypA1 PHE 73 HB2 0.02 0.18 0.19 -0.04 3.15 3.50 2cypA1 PHE 73 HB3 -0.00 -0.08 0.09 -0.04 3.06 3.03 2cypA1 PHE 73 HD2 0.03 0.01 0.04 -0.04 7.28 7.32 2cypA1 PHE 73 HE2 0.03 0.18 -0.09 -0.04 7.38 7.47 2cypA1 PHE 73 HZ 0.03 0.02 0.02 -0.04 7.32 7.35 2cypA1 LYS 74 H 0.08 0.16 0.15 -0.55 8.42 8.26 2cypA1 LYS 74 HA -0.01 0.10 0.24 -0.75 4.32 3.90 2cypA1 LYS 75 H 0.07 0.09 -0.14 -0.55 8.42 7.88 2cypA1 LYS 75 HA 0.04 0.07 0.45 -0.75 4.32 4.13 2cypA1 LYS 75 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 2cypA1 LYS 75 HB3 0.06 0.02 0.02 -0.04 1.79 1.85 2cypA1 LYS 75 HG2 0.05 0.13 -0.27 -0.04 1.46 1.33 2cypA1 LYS 75 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 2cypA1 LYS 75 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.57 2cypA1 LYS 75 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 2cypA1 LYS 75 HE2 0.03 -0.01 -0.21 -0.04 2.99 2.76 2cypA1 LYS 75 HE3 0.04 0.22 -0.60 -0.04 2.99 2.60 2cypA1 GLU 76 H 0.10 0.24 -0.15 -0.55 8.60 8.24 2cypA1 GLU 76 HA 0.08 0.08 0.51 -0.75 4.29 4.21 2cypA1 GLU 76 HB2 0.13 0.02 -0.03 -0.04 2.09 2.16 2cypA1 GLU 76 HB3 0.12 0.14 0.03 -0.04 1.99 2.24 2cypA1 GLU 76 HG2 0.28 -0.01 -0.19 -0.04 2.34 2.38 2cypA1 GLU 76 HG3 0.12 -0.00 -0.02 -0.04 2.34 2.40 2cypA1 PHE 77 H 0.03 0.45 -0.06 -0.55 8.34 8.21 2cypA1 PHE 77 HA -0.64 0.01 0.41 -0.75 4.62 3.64 2cypA1 PHE 77 HB2 -0.52 0.24 -0.10 -0.04 3.15 2.72 2cypA1 PHE 77 HB3 -0.25 -0.04 -0.10 -0.04 3.06 2.63 2cypA1 PHE 77 HD2 -0.90 0.10 -0.12 -0.04 7.28 6.32 2cypA1 PHE 77 HE2 -0.50 -0.05 -0.03 -0.04 7.38 6.76 2cypA1 PHE 77 HZ -0.09 -0.05 0.02 -0.04 7.32 7.15 2cypA1 ASN 78 H 0.07 0.43 -0.47 -0.55 8.53 8.01 2cypA1 ASN 78 HA -0.01 0.10 0.68 -0.75 4.76 4.77 2cypA1 ASN 78 HB2 0.06 0.29 0.07 -0.04 2.88 3.26 2cypA1 ASN 78 HB3 0.04 -0.09 0.04 -0.04 2.79 2.73 2cypA1 ASN 78 HD21 0.07 -0.07 -0.04 -0.04 7.03 6.95 2cypA1 ASN 78 HD22 0.05 -0.02 -0.07 -0.04 7.74 7.66 2cypA1 ASP 79 H 0.02 0.32 -0.42 -0.55 8.40 7.78 2cypA1 ASP 79 HA 0.03 0.04 0.58 -0.75 4.63 4.53 2cypA1 ASP 79 HB2 0.04 0.12 0.20 -0.04 2.71 3.04 2cypA1 ASP 79 HB3 0.05 0.10 0.12 -0.04 2.70 2.93 2cypA1 PRO 80 HA 0.02 0.11 0.42 -0.51 4.44 4.48 2cypA1 PRO 80 HB2 0.03 0.03 0.09 -0.04 2.28 2.39 2cypA1 PRO 80 HB3 0.02 0.05 0.15 -0.04 2.02 2.21 2cypA1 PRO 80 HG2 0.03 -0.00 0.12 -0.04 2.03 2.14 2cypA1 PRO 80 HG3 0.02 0.06 0.13 -0.04 2.03 2.21 2cypA1 PRO 80 HD2 0.03 -0.02 0.28 -0.04 3.68 3.93 2cypA1 PRO 80 HD3 0.02 0.28 0.34 -0.04 3.65 4.26 2cypA1 SER 81 H 0.04 0.03 -0.26 -0.55 8.46 7.73 2cypA1 SER 81 HA 0.10 0.12 0.37 -0.75 4.49 4.33 2cypA1 SER 81 HB2 0.02 -0.02 -0.08 -0.04 3.95 3.83 2cypA1 SER 81 HB3 0.06 0.06 0.02 -0.04 3.93 4.03 2cypA1 ASN 82 H 0.05 0.67 -0.51 -0.55 8.53 8.20 2cypA1 ASN 82 HA 0.10 0.12 0.67 -0.75 4.76 4.89 2cypA1 ASN 82 HB2 0.05 0.22 0.03 -0.04 2.88 3.14 2cypA1 ASN 82 HB3 0.10 -0.13 0.13 -0.04 2.79 2.86 2cypA1 ASN 82 HD21 0.12 -0.07 -0.05 -0.04 7.03 6.98 2cypA1 ASN 82 HD22 0.15 0.59 0.11 -0.04 7.74 8.55 2cypA1 ALA 83 H 0.03 0.41 -0.36 -0.55 8.40 7.93 2cypA1 ALA 83 HA -0.04 -0.05 0.46 -0.75 4.34 3.95 2cypA1 ALA 83 HB3 0.02 0.05 0.16 -0.04 1.41 1.60 2cypA1 GLY 84 H -0.04 0.10 0.21 -0.55 8.43 8.15 2cypA1 GLY 84 HA2 -0.02 -0.04 0.43 -0.51 4.01 3.86 2cypA1 GLY 84 HA3 -0.03 0.23 0.76 -0.51 4.01 4.46 2cypA1 LEU 85 H -0.07 0.77 -0.23 -0.55 8.37 8.30 2cypA1 LEU 85 HA -0.04 0.06 0.50 -0.75 4.35 4.11 2cypA1 LEU 85 HB2 -0.10 0.26 0.09 -0.04 1.64 1.85 2cypA1 LEU 85 HB3 -0.26 -0.09 0.04 -0.04 1.64 1.29 2cypA1 LEU 85 HG -0.17 0.11 -0.12 -0.04 1.64 1.42 2cypA1 LEU 85 HD13 -0.33 0.01 -0.01 -0.04 0.93 0.55 2cypA1 LEU 85 HD23 -0.15 -0.03 -0.09 -0.04 0.89 0.58 2cypA1 GLN 86 H -0.08 0.14 -0.25 -0.55 8.47 7.74 2cypA1 GLN 86 HA 0.18 0.08 0.55 -0.75 4.36 4.42 2cypA1 GLN 86 HB2 0.28 0.01 0.09 -0.04 2.15 2.50 2cypA1 GLN 86 HB3 -0.53 0.14 0.09 -0.04 2.02 1.68 2cypA1 GLN 86 HG2 0.05 -0.01 -0.05 -0.04 2.40 2.35 2cypA1 GLN 86 HG3 0.06 0.05 0.00 -0.04 2.39 2.46 2cypA1 GLN 86 HE21 -0.15 0.02 0.08 -0.04 6.97 6.88 2cypA1 GLN 86 HE22 -0.25 0.10 0.03 -0.04 7.69 7.52 2cypA1 ASN 87 H 0.07 0.39 -0.38 -0.55 8.53 8.06 2cypA1 ASN 87 HA 0.14 0.05 0.36 -0.75 4.76 4.56 2cypA1 ASN 87 HB2 0.09 0.10 0.06 -0.04 2.88 3.09 2cypA1 ASN 87 HB3 0.02 -0.03 0.02 -0.04 2.79 2.76 2cypA1 ASN 87 HD21 0.06 -0.08 0.06 -0.04 7.03 7.03 2cypA1 ASN 87 HD22 0.07 0.34 0.18 -0.04 7.74 8.28 2cypA1 GLY 88 H 0.08 0.30 -0.22 -0.55 8.43 8.04 2cypA1 GLY 88 HA2 0.02 0.07 0.47 -0.51 4.01 4.06 2cypA1 GLY 88 HA3 0.03 0.09 0.17 -0.51 4.01 3.79 2cypA1 PHE 89 H 0.29 0.48 -0.05 -0.55 8.34 8.50 2cypA1 PHE 89 HA 0.21 0.05 0.43 -0.75 4.62 4.54 2cypA1 PHE 89 HB2 0.49 0.05 0.09 -0.04 3.15 3.74 2cypA1 PHE 89 HB3 0.35 0.06 0.15 -0.04 3.06 3.59 2cypA1 PHE 89 HD2 0.31 -0.00 -0.11 -0.04 7.28 7.44 2cypA1 PHE 89 HE2 0.19 -0.02 -0.05 -0.04 7.38 7.46 2cypA1 PHE 89 HZ 0.01 0.01 -0.01 -0.04 7.32 7.30 2cypA1 LYS 90 H 0.30 0.60 -0.13 -0.55 8.42 8.63 2cypA1 LYS 90 HA 0.05 0.01 0.40 -0.75 4.32 4.03 2cypA1 LYS 90 HB2 0.13 0.11 0.07 -0.04 1.87 2.14 2cypA1 LYS 90 HB3 0.06 -0.03 -0.09 -0.04 1.79 1.70 2cypA1 PHE 91 H 0.07 0.31 -0.32 -0.55 8.34 7.84 2cypA1 PHE 91 HA -0.35 0.01 0.55 -0.75 4.62 4.08 2cypA1 PHE 91 HB2 -0.81 0.04 0.14 -0.04 3.15 2.48 2cypA1 PHE 91 HB3 -0.28 0.21 0.06 -0.04 3.06 3.01 2cypA1 PHE 91 HD2 -0.86 0.02 -0.14 -0.04 7.28 6.26 2cypA1 PHE 91 HE2 -0.17 0.03 -0.08 -0.04 7.38 7.13 2cypA1 PHE 91 HZ -0.11 0.03 -0.16 -0.04 7.32 7.03 2cypA1 LEU 92 H 0.02 0.46 -0.21 -0.55 8.37 8.10 2cypA1 LEU 92 HA -0.12 0.04 0.72 -0.75 4.35 4.24 2cypA1 LEU 92 HB2 -0.03 0.14 0.05 -0.04 1.64 1.76 2cypA1 LEU 92 HB3 -0.07 -0.08 -0.04 -0.04 1.64 1.41 2cypA1 LEU 92 HG 0.21 0.08 -0.01 -0.04 1.64 1.89 2cypA1 LEU 92 HD13 0.17 -0.02 -0.12 -0.04 0.93 0.93 2cypA1 LEU 92 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.92 2cypA1 GLU 93 H -0.22 0.32 -0.21 -0.55 8.60 7.95 2cypA1 GLU 93 HA -0.21 0.01 0.43 -0.75 4.29 3.77 2cypA1 PRO 94 HA -0.12 0.04 0.33 -0.51 4.44 4.18 2cypA1 PRO 94 HB2 -0.22 0.06 -0.09 -0.04 2.28 1.99 2cypA1 PRO 94 HB3 -0.15 -0.00 0.02 -0.04 2.02 1.85 2cypA1 PRO 94 HG2 -0.24 0.10 0.07 -0.04 2.03 1.92 2cypA1 PRO 94 HG3 -0.14 -0.01 0.06 -0.04 2.03 1.90 2cypA1 PRO 94 HD2 -0.23 0.15 -0.43 -0.04 3.68 3.13 2cypA1 PRO 94 HD3 -0.15 0.16 0.11 -0.04 3.65 3.73 2cypA1 ILE 95 H -0.17 0.28 -0.44 -0.55 8.25 7.37 2cypA1 ILE 95 HA -0.02 0.04 0.58 -0.75 4.18 4.02 2cypA1 ILE 95 HB -0.12 0.16 0.11 -0.04 1.89 2.00 2cypA1 ILE 95 HG12 -0.10 -0.04 -0.12 -0.04 1.49 1.20 2cypA1 ILE 95 HG13 -0.20 -0.06 -0.06 -0.04 1.21 0.85 2cypA1 ILE 95 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2cypA1 ILE 95 HD13 -0.29 0.02 0.08 -0.04 0.88 0.64 2cypA1 HIS 96 H -0.02 0.53 -0.13 -0.55 8.41 8.25 2cypA1 HIS 96 HA -0.15 0.08 0.39 -0.75 4.63 4.19 2cypA1 HIS 96 HB2 -0.17 0.04 0.09 -0.04 3.26 3.18 2cypA1 HIS 96 HB3 -0.15 0.03 -0.03 -0.04 3.20 3.01 2cypA1 HIS 96 HD2 -0.22 0.13 0.11 -0.04 6.97 6.95 2cypA1 HIS 96 HE1 -0.15 -0.15 -0.03 -0.04 7.75 7.38 2cypA1 LYS 97 H -0.07 0.31 -0.39 -0.55 8.42 7.72 2cypA1 LYS 97 HA -0.15 0.03 0.39 -0.75 4.32 3.84 2cypA1 GLU 98 H -0.14 0.27 -0.29 -0.55 8.60 7.90 2cypA1 GLU 98 HA -0.30 0.02 0.56 -0.75 4.29 3.82 2cypA1 GLU 98 HB2 -0.25 -0.05 0.10 -0.04 2.09 1.84 2cypA1 GLU 98 HB3 -0.21 0.09 0.22 -0.04 1.99 2.04 2cypA1 GLU 98 HG2 -1.65 0.03 -0.09 -0.04 2.34 0.59 2cypA1 GLU 98 HG3 -0.90 -0.04 0.03 -0.04 2.34 1.38 2cypA1 PHE 99 H -0.09 0.37 -0.48 -0.55 8.34 7.58 2cypA1 PHE 99 HA -0.16 0.14 0.88 -0.75 4.62 4.72 2cypA1 PHE 99 HB2 -0.46 0.09 0.19 -0.04 3.15 2.94 2cypA1 PHE 99 HB3 -1.19 -0.15 0.12 -0.04 3.06 1.80 2cypA1 PHE 99 HD2 0.09 0.13 0.02 -0.04 7.28 7.47 2cypA1 PHE 99 HE2 0.00 -0.04 -0.04 -0.04 7.38 7.27 2cypA1 PHE 99 HZ -0.03 0.00 -0.12 -0.04 7.32 7.13 2cypA1 PRO 100 HA -0.27 0.28 0.43 -0.51 4.44 4.37 2cypA1 PRO 100 HB2 -0.03 -0.05 -0.03 -0.04 2.28 2.13 2cypA1 PRO 100 HB3 -0.14 0.03 0.10 -0.04 2.02 1.96 2cypA1 PRO 100 HG2 0.01 -0.06 0.02 -0.04 2.03 1.96 2cypA1 PRO 100 HG3 -0.08 0.17 0.02 -0.04 2.03 2.10 2cypA1 PRO 100 HD2 0.10 0.01 0.08 -0.04 3.68 3.83 2cypA1 PRO 100 HD3 -0.12 0.30 -0.75 -0.04 3.65 3.03 2cypA1 TRP 101 H -0.09 0.05 -0.39 -0.55 7.97 7.00 2cypA1 TRP 101 HA 0.03 0.07 0.49 -0.75 4.62 4.45 2cypA1 TRP 101 HB2 0.02 -0.05 -0.04 -0.04 3.23 3.13 2cypA1 TRP 101 HB3 0.01 0.02 0.02 -0.04 3.23 3.23 2cypA1 TRP 101 HD1 0.03 0.06 0.00 -0.04 7.22 7.27 2cypA1 TRP 101 HE1 0.25 0.05 0.01 -0.04 10.20 10.47 2cypA1 TRP 101 HE3 0.02 -0.03 -0.47 -0.04 7.59 7.07 2cypA1 TRP 101 HZ2 -0.21 0.08 -0.03 -0.04 7.44 7.23 2cypA1 TRP 101 HZ3 -0.40 -0.08 -0.09 -0.04 7.13 6.52 2cypA1 TRP 101 HH2 -0.96 -0.08 -0.28 -0.04 7.19 5.83 2cypA1 ILE 102 H -0.72 0.34 -0.22 -0.55 8.25 7.10 2cypA1 ILE 102 HA 0.13 -0.06 0.70 -0.75 4.18 4.20 2cypA1 ILE 102 HB -1.10 -0.05 0.06 -0.04 1.89 0.76 2cypA1 ILE 102 HG12 -0.02 0.10 -0.06 -0.04 1.49 1.47 2cypA1 ILE 102 HG13 0.31 -0.12 0.07 -0.04 1.21 1.44 2cypA1 ILE 102 HG23 -0.34 0.12 0.02 -0.04 0.93 0.69 2cypA1 ILE 102 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.69 2cypA1 SER 103 H 0.14 0.03 0.20 -0.55 8.46 8.28 2cypA1 SER 103 HA 0.03 0.14 0.45 -0.75 4.49 4.37 2cypA1 SER 103 HB2 -0.07 -0.16 0.12 -0.04 3.95 3.81 2cypA1 SER 103 HB3 0.02 0.14 0.28 -0.04 3.93 4.33 2cypA1 SER 104 H -0.09 0.19 0.15 -0.55 8.46 8.16 2cypA1 SER 104 HA -0.62 0.16 0.55 -0.75 4.49 3.83 2cypA1 SER 104 HB2 -0.13 -0.00 0.19 -0.04 3.95 3.97 2cypA1 SER 104 HB3 -0.39 0.01 0.08 -0.04 3.93 3.59 2cypA1 GLY 105 H -0.14 0.13 -0.17 -0.55 8.43 7.70 2cypA1 GLY 105 HA2 0.06 0.07 0.27 -0.51 4.01 3.90 2cypA1 GLY 105 HA3 -0.03 0.30 0.21 -0.51 4.01 3.98 2cypA1 ASP 106 H -0.02 0.03 -0.28 -0.55 8.40 7.59 2cypA1 ASP 106 HA 0.37 0.15 0.50 -0.75 4.63 4.89 2cypA1 ASP 106 HB2 0.20 0.03 0.08 -0.04 2.71 2.99 2cypA1 ASP 106 HB3 0.59 0.03 -0.06 -0.04 2.70 3.22 2cypA1 LEU 107 H -0.21 0.44 -0.34 -0.55 8.37 7.71 2cypA1 LEU 107 HA -0.19 0.02 0.54 -0.75 4.35 3.98 2cypA1 LEU 107 HB2 -0.48 0.11 0.05 -0.04 1.64 1.28 2cypA1 LEU 107 HB3 -0.59 0.09 0.07 -0.04 1.64 1.17 2cypA1 LEU 107 HG -0.18 -0.04 -0.19 -0.04 1.64 1.19 2cypA1 LEU 107 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 2cypA1 LEU 107 HD23 -0.50 0.03 -0.06 -0.04 0.89 0.32 2cypA1 PHE 108 H -0.26 0.47 -0.15 -0.55 8.34 7.85 2cypA1 PHE 108 HA 0.00 0.04 0.29 -0.75 4.62 4.19 2cypA1 PHE 108 HB2 0.05 0.07 0.14 -0.04 3.15 3.37 2cypA1 PHE 108 HB3 0.03 0.02 -0.07 -0.04 3.06 3.00 2cypA1 PHE 108 HD2 0.06 -0.04 -0.11 -0.04 7.28 7.15 2cypA1 PHE 108 HE2 0.20 -0.03 -0.10 -0.04 7.38 7.41 2cypA1 PHE 108 HZ 0.49 0.00 -0.08 -0.04 7.32 7.69 2cypA1 SER 109 H 0.22 0.58 -0.05 -0.55 8.46 8.66 2cypA1 SER 109 HA 0.17 0.04 0.50 -0.75 4.49 4.44 2cypA1 SER 109 HB2 0.22 0.01 0.08 -0.04 3.95 4.22 2cypA1 SER 109 HB3 0.20 0.06 0.14 -0.04 3.93 4.29 2cypA1 LEU 110 H 0.05 0.66 -0.23 -0.55 8.37 8.31 2cypA1 LEU 110 HA -0.50 0.00 0.65 -0.75 4.35 3.75 2cypA1 LEU 110 HB2 -1.00 0.06 0.12 -0.04 1.64 0.77 2cypA1 LEU 110 HB3 -0.37 0.07 0.11 -0.04 1.64 1.41 2cypA1 LEU 110 HG -0.49 -0.05 -0.18 -0.04 1.64 0.88 2cypA1 LEU 110 HD13 -0.96 -0.02 -0.00 -0.04 0.93 -0.10 2cypA1 LEU 110 HD23 -0.57 -0.01 -0.09 -0.04 0.89 0.18 2cypA1 GLY 111 H -0.04 0.63 -0.24 -0.55 8.43 8.23 2cypA1 GLY 111 HA2 -0.10 -0.05 0.38 -0.51 4.01 3.73 2cypA1 GLY 111 HA3 -0.00 0.10 0.30 -0.51 4.01 3.89 2cypA1 GLY 112 H 0.09 0.35 -0.39 -0.55 8.43 7.93 2cypA1 GLY 112 HA2 0.15 -0.00 0.01 -0.51 4.01 3.65 2cypA1 GLY 112 HA3 0.30 0.12 0.30 -0.51 4.01 4.22 2cypA1 VAL 113 H 0.10 0.41 -0.11 -0.55 8.24 8.10 2cypA1 VAL 113 HA 0.27 0.02 0.30 -0.75 4.13 3.96 2cypA1 VAL 113 HB -0.02 0.05 0.16 -0.04 2.12 2.27 2cypA1 VAL 113 HG13 0.27 -0.02 -0.10 -0.04 0.97 1.07 2cypA1 VAL 113 HG23 0.30 0.03 -0.02 -0.04 0.95 1.22 2cypA1 THR 114 H -0.10 0.61 -0.14 -0.55 8.28 8.11 2cypA1 THR 114 HA -0.19 -0.01 0.51 -0.75 4.39 3.94 2cypA1 THR 114 HB -0.27 0.09 0.01 -0.04 4.32 4.11 2cypA1 THR 114 HG23 -0.86 -0.04 -0.09 -0.04 1.22 0.18 2cypA1 ALA 115 H -0.06 0.57 -0.18 -0.55 8.40 8.18 2cypA1 ALA 115 HA -0.06 -0.02 0.44 -0.75 4.34 3.95 2cypA1 ALA 115 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2cypA1 VAL 116 H -0.03 0.57 -0.18 -0.55 8.24 8.06 2cypA1 VAL 116 HA -0.18 -0.00 0.30 -0.75 4.13 3.50 2cypA1 VAL 116 HB -0.12 0.12 0.10 -0.04 2.12 2.18 2cypA1 VAL 116 HG13 -0.71 0.01 -0.18 -0.04 0.97 0.05 2cypA1 VAL 116 HG23 -0.27 0.04 0.02 -0.04 0.95 0.69 2cypA1 GLN 117 H -0.01 0.55 -0.14 -0.55 8.47 8.33 2cypA1 GLN 117 HA -0.05 0.12 0.24 -0.75 4.36 3.93 2cypA1 GLN 117 HB2 0.22 0.05 0.09 -0.04 2.15 2.47 2cypA1 GLN 117 HB3 0.14 -0.12 -0.07 -0.04 2.02 1.93 2cypA1 GLN 117 HG2 0.03 0.17 -0.07 -0.04 2.40 2.49 2cypA1 GLN 117 HG3 0.13 0.28 0.10 -0.04 2.39 2.86 2cypA1 GLN 117 HE21 0.05 0.35 -0.10 -0.04 6.97 7.23 2cypA1 GLN 117 HE22 0.20 -0.07 -0.18 -0.04 7.69 7.60 2cypA1 GLU 118 H 0.00 0.64 -0.20 -0.55 8.60 8.50 2cypA1 GLU 118 HA 0.06 -0.07 0.43 -0.75 4.29 3.97 2cypA1 GLU 118 HB2 -0.02 0.07 0.14 -0.04 2.09 2.23 2cypA1 GLU 118 HB3 0.02 -0.04 0.13 -0.04 1.99 2.06 2cypA1 GLU 118 HG2 -0.08 0.21 0.06 -0.04 2.34 2.49 2cypA1 GLU 118 HG3 -0.08 -0.06 0.03 -0.04 2.34 2.19 2cypA1 MET 119 H -0.01 0.58 -0.21 -0.55 8.47 8.29 2cypA1 MET 119 HA 0.05 0.14 0.49 -0.75 4.52 4.45 2cypA1 MET 119 HB2 0.02 0.15 0.09 -0.04 2.15 2.37 2cypA1 MET 119 HB3 0.08 -0.20 -0.00 -0.04 2.03 1.86 2cypA1 MET 119 HG2 0.04 0.28 0.07 -0.04 2.63 2.98 2cypA1 MET 119 HG3 0.02 -0.07 -0.01 -0.04 2.56 2.46 2cypA1 MET 119 HE3 0.03 -0.02 -0.34 -0.04 2.10 1.73 2cypA1 GLN 120 H 0.04 0.37 -0.65 -0.55 8.47 7.69 2cypA1 GLN 120 HA 0.06 0.12 0.32 -0.75 4.36 4.11 2cypA1 GLN 120 HB2 0.14 0.01 0.23 -0.04 2.15 2.49 2cypA1 GLN 120 HB3 0.11 -0.07 0.22 -0.04 2.02 2.24 2cypA1 GLN 120 HG2 0.07 0.00 0.03 -0.04 2.40 2.46 2cypA1 GLN 120 HG3 0.07 -0.01 -0.38 -0.04 2.39 2.03 2cypA1 GLY 121 H -0.10 0.38 -0.20 -0.55 8.43 7.96 2cypA1 GLY 121 HA2 -0.51 0.01 0.37 -0.51 4.01 3.37 2cypA1 GLY 121 HA3 -0.79 0.01 0.22 -0.51 4.01 2.94 2cypA1 PRO 122 HA -0.02 0.04 0.47 -0.51 4.44 4.41 2cypA1 PRO 122 HB2 -0.10 0.17 -0.10 -0.04 2.28 2.20 2cypA1 PRO 122 HB3 -0.15 -0.10 -0.01 -0.04 2.02 1.71 2cypA1 PRO 122 HG2 -0.31 0.04 -0.20 -0.04 2.03 1.51 2cypA1 PRO 122 HG3 -0.43 0.07 0.03 -0.04 2.03 1.66 2cypA1 PRO 122 HD2 -1.44 0.07 0.08 -0.04 3.68 2.35 2cypA1 PRO 122 HD3 -1.87 0.09 0.11 -0.04 3.65 1.93 2cypA1 LYS 123 H -0.00 0.04 0.09 -0.55 8.42 7.99 2cypA1 LYS 123 HA 0.02 0.09 0.38 -0.75 4.32 4.06 2cypA1 LYS 123 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 2cypA1 LYS 123 HB3 0.01 -0.00 -0.04 -0.04 1.79 1.72 2cypA1 LYS 123 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 2cypA1 LYS 123 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 2cypA1 LYS 123 HD2 0.03 0.07 -0.03 -0.04 1.69 1.71 2cypA1 LYS 123 HD3 0.04 0.04 -0.09 -0.04 1.68 1.62 2cypA1 LYS 123 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 2cypA1 LYS 123 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2cypA1 ILE 124 H 0.08 0.18 0.10 -0.55 8.25 8.05 2cypA1 ILE 124 HA 0.04 0.15 0.65 -0.75 4.18 4.27 2cypA1 ILE 124 HB 0.19 -0.06 0.10 -0.04 1.89 2.07 2cypA1 ILE 124 HG12 0.10 -0.03 -0.04 -0.04 1.49 1.48 2cypA1 ILE 124 HG13 0.00 0.06 -0.67 -0.04 1.21 0.57 2cypA1 ILE 124 HG23 0.18 0.07 -0.12 -0.04 0.93 1.02 2cypA1 ILE 124 HD13 0.20 -0.01 -0.08 -0.04 0.88 0.94 2cypA1 PRO 125 HA 0.00 0.22 0.34 -0.51 4.44 4.49 2cypA1 PRO 125 HB2 -0.09 0.01 -0.04 -0.04 2.28 2.12 2cypA1 PRO 125 HB3 -0.08 0.03 -0.08 -0.04 2.02 1.84 2cypA1 PRO 125 HG2 -0.05 0.02 -0.02 -0.04 2.03 1.94 2cypA1 PRO 125 HG3 -0.04 0.01 -0.06 -0.04 2.03 1.90 2cypA1 PRO 125 HD2 -0.01 0.13 0.09 -0.04 3.68 3.85 2cypA1 PRO 125 HD3 0.00 0.22 -0.06 -0.04 3.65 3.77 2cypA1 TRP 126 H 0.09 0.54 0.29 -0.55 7.97 8.35 2cypA1 TRP 126 HA -0.06 0.16 0.70 -0.75 4.62 4.67 2cypA1 TRP 126 HB2 0.16 0.13 -0.04 -0.04 3.23 3.43 2cypA1 TRP 126 HB3 0.19 -0.09 0.10 -0.04 3.23 3.39 2cypA1 TRP 126 HD1 0.04 0.06 -0.07 -0.04 7.22 7.22 2cypA1 TRP 126 HE1 0.03 -0.04 -0.14 -0.04 10.20 10.00 2cypA1 TRP 126 HE3 0.45 -0.06 -0.25 -0.04 7.59 7.68 2cypA1 TRP 126 HZ2 0.00 -0.03 0.08 -0.04 7.44 7.45 2cypA1 TRP 126 HZ3 -0.66 -0.08 -0.13 -0.04 7.13 6.22 2cypA1 TRP 126 HH2 -0.19 -0.12 -0.03 -0.04 7.19 6.80 2cypA1 ARG 127 H -0.83 0.29 0.08 -0.55 8.46 7.45 2cypA1 ARG 127 HA -0.70 0.09 0.73 -0.75 4.34 3.71 2cypA1 ARG 127 HB2 -0.60 0.02 0.02 -0.04 1.90 1.31 2cypA1 ARG 127 HB3 -0.60 0.13 -0.04 -0.04 1.80 1.25 2cypA1 ARG 127 HG2 -0.62 0.02 -0.13 -0.04 1.67 0.91 2cypA1 ARG 127 HG3 -0.54 -0.07 -0.22 -0.04 1.67 0.79 2cypA1 ARG 127 HD2 -0.76 -0.03 -0.09 -0.04 3.22 2.31 2cypA1 ARG 127 HD3 -2.01 0.02 -0.08 -0.04 3.22 1.11 2cypA1 CYS 128 H -0.58 0.13 0.06 -0.55 8.50 7.57 2cypA1 CYS 128 HA -1.00 0.11 0.63 -0.75 4.58 3.57 2cypA1 CYS 128 HB2 -0.09 -0.09 0.10 -0.04 2.97 2.86 2cypA1 CYS 128 HB3 -0.68 0.01 0.01 -0.04 2.97 2.26 2cypA1 GLY 129 H -0.01 0.05 0.16 -0.55 8.43 8.09 2cypA1 GLY 129 HA2 0.05 0.14 -0.09 -0.51 4.01 3.59 2cypA1 GLY 129 HA3 -0.01 0.22 0.67 -0.51 4.01 4.38 2cypA1 ARG 130 H -0.08 -0.09 0.08 -0.55 8.46 7.82 2cypA1 ARG 130 HA -0.44 0.17 0.60 -0.75 4.34 3.91 2cypA1 ARG 130 HB2 -0.10 -0.34 -0.00 -0.04 1.90 1.42 2cypA1 ARG 130 HB3 -0.28 0.45 0.12 -0.04 1.80 2.05 2cypA1 ARG 130 HG2 -0.02 0.07 -0.13 -0.04 1.67 1.55 2cypA1 ARG 130 HG3 -0.09 -0.06 -0.13 -0.04 1.67 1.34 2cypA1 ARG 130 HD2 0.07 -0.16 -0.49 -0.04 3.22 2.60 2cypA1 ARG 130 HD3 0.03 0.14 -0.29 -0.04 3.22 3.06 2cypA1 VAL 131 H -1.50 0.27 0.17 -0.55 8.24 6.63 2cypA1 VAL 131 HA -0.17 0.01 0.83 -0.75 4.13 4.05 2cypA1 VAL 131 HB -0.28 0.03 0.09 -0.04 2.12 1.91 2cypA1 VAL 131 HG13 0.00 0.03 -0.08 -0.04 0.97 0.88 2cypA1 VAL 131 HG23 -0.05 0.06 -0.07 -0.04 0.95 0.85 2cypA1 ASP 132 H -0.06 0.07 0.19 -0.55 8.40 8.05 2cypA1 ASP 132 HA -0.03 0.11 0.38 -0.75 4.63 4.33 2cypA1 ASP 132 HB2 0.03 -0.01 0.11 -0.04 2.71 2.79 2cypA1 ASP 132 HB3 0.04 0.13 0.01 -0.04 2.70 2.85 2cypA1 THR 133 H 0.11 0.35 0.36 -0.55 8.28 8.55 2cypA1 THR 133 HA 0.11 0.14 0.72 -0.75 4.39 4.61 2cypA1 THR 133 HB 0.13 0.01 0.15 -0.04 4.32 4.57 2cypA1 THR 133 HG23 0.14 0.08 -0.08 -0.04 1.22 1.32 2cypA1 PRO 134 HA 0.10 0.10 0.48 -0.51 4.44 4.61 2cypA1 PRO 134 HB2 -0.02 -0.08 -0.11 -0.04 2.28 2.04 2cypA1 PRO 134 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 2cypA1 PRO 134 HG2 0.04 0.08 0.07 -0.04 2.03 2.18 2cypA1 PRO 134 HG3 0.06 0.08 0.08 -0.04 2.03 2.21 2cypA1 PRO 134 HD2 0.08 0.13 0.19 -0.04 3.68 4.04 2cypA1 PRO 134 HD3 0.10 0.21 0.25 -0.04 3.65 4.17 2cypA1 GLU 135 H -0.40 0.17 0.17 -0.55 8.60 8.00 2cypA1 GLU 135 HA -1.68 0.13 0.27 -0.75 4.29 2.25 2cypA1 GLU 135 HB2 -1.32 0.04 0.16 -0.04 2.09 0.93 2cypA1 GLU 135 HB3 -0.44 0.01 0.11 -0.04 1.99 1.63 2cypA1 GLU 135 HG2 -0.26 0.04 -0.10 -0.04 2.34 1.99 2cypA1 GLU 135 HG3 -0.44 -0.03 0.10 -0.04 2.34 1.92 2cypA1 ASP 136 H -0.16 0.09 -0.33 -0.55 8.40 7.46 2cypA1 ASP 136 HA -0.08 0.13 0.57 -0.75 4.63 4.50 2cypA1 ASP 136 HB2 -0.04 0.05 0.11 -0.04 2.71 2.79 2cypA1 ASP 136 HB3 -0.08 -0.08 0.05 -0.04 2.70 2.55 2cypA1 THR 137 H -0.05 0.38 -0.33 -0.55 8.28 7.73 2cypA1 THR 137 HA 0.05 0.20 0.85 -0.75 4.39 4.74 2cypA1 THR 137 HB 0.11 -0.01 0.13 -0.04 4.32 4.51 2cypA1 THR 137 HG23 0.07 -0.03 -0.03 -0.04 1.22 1.19 2cypA1 THR 138 H -0.01 0.16 -0.28 -0.55 8.28 7.60 2cypA1 THR 138 HA 0.14 0.02 0.43 -0.75 4.39 4.23 2cypA1 THR 138 HB 0.03 0.00 0.07 -0.04 4.32 4.38 2cypA1 THR 138 HG23 0.13 0.00 -0.11 -0.04 1.22 1.21 2cypA1 PRO 139 HA 0.05 0.04 0.45 -0.51 4.44 4.46 2cypA1 PRO 139 HB2 0.05 0.16 -0.02 -0.04 2.28 2.43 2cypA1 PRO 139 HB3 0.07 -0.00 0.05 -0.04 2.02 2.10 2cypA1 PRO 139 HG2 0.08 0.02 0.02 -0.04 2.03 2.11 2cypA1 PRO 139 HG3 0.10 -0.03 0.07 -0.04 2.03 2.13 2cypA1 PRO 139 HD2 0.13 -0.01 0.16 -0.04 3.68 3.92 2cypA1 PRO 139 HD3 0.12 0.21 0.25 -0.04 3.65 4.20 2cypA1 ASP 140 H 0.03 0.08 0.11 -0.55 8.40 8.07 2cypA1 ASP 140 HA 0.03 -0.00 0.44 -0.75 4.63 4.34 2cypA1 ASP 140 HB2 0.02 -0.00 0.06 -0.04 2.71 2.74 2cypA1 ASP 140 HB3 0.02 0.07 0.07 -0.04 2.70 2.82 2cypA1 ASN 141 H 0.03 0.04 0.15 -0.55 8.53 8.21 2cypA1 ASN 141 HA 0.03 0.03 0.45 -0.75 4.76 4.52 2cypA1 ASN 141 HB2 0.03 -0.01 0.11 -0.04 2.88 2.97 2cypA1 ASN 141 HB3 0.03 -0.04 0.07 -0.04 2.79 2.82 2cypA1 ASN 141 HD21 0.03 0.10 0.03 -0.04 7.03 7.15 2cypA1 ASN 141 HD22 0.03 -0.03 0.07 -0.04 7.74 7.77 2cypA1 GLY 142 H 0.02 0.03 0.18 -0.55 8.43 8.12 2cypA1 GLY 142 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 2cypA1 GLY 142 HA3 0.04 0.22 0.80 -0.51 4.01 4.56 2cypA1 ARG 143 H 0.02 0.06 0.03 -0.55 8.46 8.02 2cypA1 ARG 143 HA 0.09 0.19 0.80 -0.75 4.34 4.67 2cypA1 ARG 143 HB2 0.01 -0.06 0.01 -0.04 1.90 1.82 2cypA1 ARG 143 HB3 0.02 0.12 0.10 -0.04 1.80 2.00 2cypA1 ARG 143 HG2 0.01 -0.02 -0.10 -0.04 1.67 1.51 2cypA1 ARG 143 HG3 0.02 0.01 -0.20 -0.04 1.67 1.46 2cypA1 ARG 143 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.13 2cypA1 ARG 143 HD3 0.01 0.36 0.02 -0.04 3.22 3.56 2cypA1 LEU 144 H -0.00 -0.17 -0.07 -0.55 8.37 7.59 2cypA1 LEU 144 HA -0.08 0.25 0.62 -0.75 4.35 4.38 2cypA1 LEU 144 HB2 -0.17 -0.13 0.03 -0.04 1.64 1.33 2cypA1 LEU 144 HB3 -0.47 0.09 0.05 -0.04 1.64 1.27 2cypA1 LEU 144 HG -0.19 -0.09 -0.20 -0.04 1.64 1.12 2cypA1 LEU 144 HD13 -0.45 -0.00 -0.07 -0.04 0.93 0.36 2cypA1 LEU 144 HD23 -0.77 0.07 -0.11 -0.04 0.89 0.04 2cypA1 PRO 145 HA -0.12 0.07 0.49 -0.51 4.44 4.37 2cypA1 PRO 145 HB2 -0.18 0.06 -0.10 -0.04 2.28 2.02 2cypA1 PRO 145 HB3 -1.63 0.03 0.03 -0.04 2.02 0.41 2cypA1 PRO 145 HG2 0.09 -0.01 -0.02 -0.04 2.03 2.05 2cypA1 PRO 145 HG3 -0.45 0.05 0.01 -0.04 2.03 1.60 2cypA1 PRO 145 HD2 -0.10 0.07 0.15 -0.04 3.68 3.76 2cypA1 PRO 145 HD3 -0.25 0.26 0.18 -0.04 3.65 3.80 2cypA1 ASP 146 H 0.20 0.09 0.13 -0.55 8.40 8.28 2cypA1 ASP 146 HA 0.05 0.16 0.57 -0.75 4.63 4.65 2cypA1 ASP 146 HB2 -0.28 -0.03 0.02 -0.04 2.71 2.37 2cypA1 ASP 146 HB3 -0.07 -0.12 -0.01 -0.04 2.70 2.46 2cypA1 ALA 147 H 0.06 0.18 0.13 -0.55 8.40 8.23 2cypA1 ALA 147 HA 0.03 0.18 0.59 -0.75 4.34 4.38 2cypA1 ALA 147 HB3 -0.14 0.03 0.04 -0.04 1.41 1.29 2cypA1 ASP 148 H -0.01 0.10 -0.13 -0.55 8.40 7.82 2cypA1 ASP 148 HA 0.07 0.18 0.82 -0.75 4.63 4.93 2cypA1 ASP 148 HB2 0.06 0.03 0.23 -0.04 2.71 2.99 2cypA1 ASP 148 HB3 0.16 0.04 0.11 -0.04 2.70 2.97 2cypA1 LYS 149 H -0.01 0.18 -0.45 -0.55 8.42 7.59 2cypA1 LYS 149 HA -0.03 0.19 0.77 -0.75 4.32 4.50 2cypA1 LYS 149 HB2 -0.35 0.09 -0.08 -0.04 1.87 1.49 2cypA1 LYS 149 HB3 -0.24 -0.13 0.10 -0.04 1.79 1.49 2cypA1 LYS 149 HG2 -0.26 -0.08 -0.72 -0.04 1.46 0.35 2cypA1 LYS 149 HG3 -0.94 0.04 -0.19 -0.04 1.46 0.32 2cypA1 LYS 149 HD2 -0.65 0.01 -0.04 -0.04 1.69 0.98 2cypA1 LYS 149 HD3 -0.19 -0.02 0.01 -0.04 1.68 1.43 2cypA1 LYS 149 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.85 2cypA1 LYS 149 HE3 -0.10 0.07 -0.04 -0.04 2.99 2.88 2cypA1 ASP 150 H 0.12 0.06 0.11 -0.55 8.40 8.14 2cypA1 ASP 150 HA 0.16 0.30 0.71 -0.75 4.63 5.04 2cypA1 ASP 150 HB2 0.13 -0.00 0.13 -0.04 2.71 2.93 2cypA1 ASP 150 HB3 0.12 0.13 -0.04 -0.04 2.70 2.87 2cypA1 ALA 151 H 0.16 0.24 0.16 -0.55 8.40 8.41 2cypA1 ALA 151 HA 0.32 0.12 0.37 -0.75 4.34 4.39 2cypA1 ALA 151 HB3 0.20 0.06 0.09 -0.04 1.41 1.72 2cypA1 ASP 152 H 0.15 0.10 -0.13 -0.55 8.40 7.97 2cypA1 ASP 152 HA 0.10 0.10 0.36 -0.75 4.63 4.43 2cypA1 ASP 152 HB2 0.12 -0.02 0.08 -0.04 2.71 2.84 2cypA1 ASP 152 HB3 0.09 0.09 0.04 -0.04 2.70 2.88 2cypA1 TYR 153 H 0.28 0.06 -0.24 -0.55 8.29 7.84 2cypA1 TYR 153 HA 0.13 0.11 0.40 -0.75 4.56 4.44 2cypA1 TYR 153 HB2 0.10 -0.05 0.07 -0.04 3.06 3.15 2cypA1 TYR 153 HB3 0.12 0.16 0.08 -0.04 2.98 3.30 2cypA1 TYR 153 HD2 0.10 0.02 -0.15 -0.04 7.15 7.08 2cypA1 TYR 153 HE2 0.01 0.10 -0.01 -0.04 6.85 6.91 2cypA1 VAL 154 H 0.34 0.38 -0.15 -0.55 8.24 8.26 2cypA1 VAL 154 HA 0.25 0.08 0.42 -0.75 4.13 4.13 2cypA1 VAL 154 HB 0.35 0.06 0.09 -0.04 2.12 2.58 2cypA1 VAL 154 HG13 0.26 0.01 -0.15 -0.04 0.97 1.05 2cypA1 VAL 154 HG23 0.28 0.08 -0.09 -0.04 0.95 1.18 2cypA1 ARG 155 H 0.28 0.47 -0.21 -0.55 8.46 8.45 2cypA1 ARG 155 HA 0.34 0.01 0.22 -0.75 4.34 4.16 2cypA1 ARG 155 HB2 0.15 -0.05 0.06 -0.04 1.90 2.01 2cypA1 ARG 155 HB3 0.11 0.04 0.13 -0.04 1.80 2.04 2cypA1 ARG 155 HG2 0.07 0.05 -0.21 -0.04 1.67 1.54 2cypA1 ARG 155 HG3 0.11 -0.01 -0.03 -0.04 1.67 1.69 2cypA1 ARG 155 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.12 2cypA1 ARG 155 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 2cypA1 THR 156 H 0.11 0.41 -0.15 -0.55 8.28 8.10 2cypA1 THR 156 HA 0.05 0.02 0.40 -0.75 4.39 4.10 2cypA1 THR 156 HB 0.00 0.03 0.11 -0.04 4.32 4.42 2cypA1 THR 156 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2cypA1 PHE 157 H -0.02 0.61 -0.10 -0.55 8.34 8.27 2cypA1 PHE 157 HA -0.22 0.03 0.51 -0.75 4.62 4.18 2cypA1 PHE 157 HB2 -0.76 -0.04 0.12 -0.04 3.15 2.42 2cypA1 PHE 157 HB3 -0.32 0.04 0.18 -0.04 3.06 2.91 2cypA1 PHE 157 HD2 -0.78 -0.03 -0.13 -0.04 7.28 6.30 2cypA1 PHE 157 HE2 -0.25 0.10 -0.16 -0.04 7.38 7.02 2cypA1 PHE 157 HZ -0.09 0.21 0.10 -0.04 7.32 7.50 2cypA1 PHE 158 H 0.34 0.57 -0.16 -0.55 8.34 8.54 2cypA1 PHE 158 HA 0.02 0.11 0.43 -0.75 4.62 4.42 2cypA1 PHE 158 HB2 0.16 0.09 0.03 -0.04 3.15 3.39 2cypA1 PHE 158 HB3 0.12 -0.06 -0.03 -0.04 3.06 3.05 2cypA1 PHE 158 HD2 0.22 0.12 0.00 -0.04 7.28 7.58 2cypA1 PHE 158 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.33 2cypA1 PHE 158 HZ -0.24 0.00 -0.07 -0.04 7.32 6.97 2cypA1 GLN 159 H 0.09 0.34 -0.27 -0.55 8.47 8.08 2cypA1 GLN 159 HA 0.07 0.06 0.57 -0.75 4.36 4.31 2cypA1 GLN 159 HB2 0.01 0.21 0.11 -0.04 2.15 2.44 2cypA1 GLN 159 HB3 0.01 -0.06 -0.02 -0.04 2.02 1.91 2cypA1 GLN 159 HG2 0.05 -0.07 0.06 -0.04 2.40 2.40 2cypA1 GLN 159 HG3 0.09 0.20 0.12 -0.04 2.39 2.76 2cypA1 GLN 159 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.88 2cypA1 GLN 159 HE22 0.05 -0.04 -0.02 -0.04 7.69 7.63 2cypA1 ARG 160 H -0.16 0.46 -0.26 -0.55 8.46 7.94 2cypA1 ARG 160 HA -0.21 -0.03 0.46 -0.75 4.34 3.81 2cypA1 ARG 160 HB2 -0.25 0.04 0.21 -0.04 1.90 1.85 2cypA1 ARG 160 HB3 -0.42 0.20 0.17 -0.04 1.80 1.71 2cypA1 ARG 160 HG2 -0.26 -0.17 0.23 -0.04 1.67 1.43 2cypA1 ARG 160 HG3 -0.07 -0.09 0.13 -0.04 1.67 1.59 2cypA1 ARG 160 HD2 -0.11 -0.10 0.05 -0.04 3.22 3.01 2cypA1 ARG 160 HD3 -0.21 0.01 0.07 -0.04 3.22 3.04 2cypA1 LEU 161 H -0.01 0.27 -0.44 -0.55 8.37 7.64 2cypA1 LEU 161 HA 0.42 0.11 0.45 -0.75 4.35 4.58 2cypA1 LEU 161 HB2 0.35 0.03 0.05 -0.04 1.64 2.02 2cypA1 LEU 161 HB3 0.39 -0.01 0.11 -0.04 1.64 2.08 2cypA1 LEU 161 HG -0.08 0.00 -0.00 -0.04 1.64 1.52 2cypA1 LEU 161 HD13 0.60 -0.01 -0.00 -0.04 0.93 1.47 2cypA1 LEU 161 HD23 0.25 0.03 -0.11 -0.04 0.89 1.03 2cypA1 ASN 162 H 0.06 0.38 -0.58 -0.55 8.53 7.84 2cypA1 ASN 162 HA 0.08 0.01 0.29 -0.75 4.76 4.39 2cypA1 ASN 162 HB2 0.16 0.00 -0.09 -0.04 2.88 2.92 2cypA1 ASN 162 HB3 0.32 0.13 -0.13 -0.04 2.79 3.06 2cypA1 ASN 162 HD21 0.07 -0.06 0.04 -0.04 7.03 7.03 2cypA1 ASN 162 HD22 0.12 0.04 0.04 -0.04 7.74 7.90 2cypA1 MET 163 H 0.18 0.55 -0.10 -0.55 8.47 8.55 2cypA1 MET 163 HA 0.08 0.10 0.90 -0.75 4.52 4.85 2cypA1 MET 163 HB2 0.22 -0.01 -0.01 -0.04 2.15 2.31 2cypA1 MET 163 HB3 -0.00 -0.15 -0.04 -0.04 2.03 1.80 2cypA1 MET 163 HG2 0.25 0.21 -0.33 -0.04 2.63 2.72 2cypA1 MET 163 HG3 0.30 -0.03 -0.08 -0.04 2.56 2.71 2cypA1 MET 163 HE3 0.09 0.05 -0.04 -0.04 2.10 2.16 2cypA1 ASN 164 H 0.05 0.07 0.12 -0.55 8.53 8.22 2cypA1 ASN 164 HA 0.07 0.24 0.59 -0.75 4.76 4.91 2cypA1 ASN 164 HB2 0.04 -0.07 0.17 -0.04 2.88 2.98 2cypA1 ASN 164 HB3 0.04 0.16 0.03 -0.04 2.79 2.98 2cypA1 ASN 164 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 2cypA1 ASN 164 HD22 0.03 0.10 0.02 -0.04 7.74 7.85 2cypA1 ASP 165 H 0.07 0.19 0.11 -0.55 8.40 8.22 2cypA1 ASP 165 HA 0.26 0.12 0.40 -0.75 4.63 4.65 2cypA1 ASP 165 HB2 0.06 -0.01 0.04 -0.04 2.71 2.76 2cypA1 ASP 165 HB3 0.18 0.03 -0.16 -0.04 2.70 2.71 2cypA1 ARG 166 H 0.06 0.11 -0.11 -0.55 8.46 7.96 2cypA1 ARG 166 HA 0.07 0.09 0.57 -0.75 4.34 4.32 2cypA1 ARG 166 HB2 0.03 0.02 0.08 -0.04 1.90 1.99 2cypA1 ARG 166 HB3 0.05 -0.01 0.06 -0.04 1.80 1.86 2cypA1 ARG 166 HG2 0.13 0.05 -0.16 -0.04 1.67 1.65 2cypA1 ARG 166 HG3 0.13 -0.00 0.01 -0.04 1.67 1.76 2cypA1 ARG 166 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 2cypA1 ARG 166 HD3 0.10 0.04 -0.04 -0.04 3.22 3.28 2cypA1 GLU 167 H 0.03 0.02 -0.27 -0.55 8.60 7.83 2cypA1 GLU 167 HA 0.01 0.09 0.30 -0.75 4.29 3.93 2cypA1 GLU 167 HB2 -0.00 -0.05 0.17 -0.04 2.09 2.16 2cypA1 GLU 167 HB3 -0.03 0.13 0.05 -0.04 1.99 2.10 2cypA1 GLU 167 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 2cypA1 GLU 167 HG3 0.02 -0.14 0.03 -0.04 2.34 2.21 2cypA1 VAL 168 H -0.07 0.54 -0.20 -0.55 8.24 7.97 2cypA1 VAL 168 HA -0.58 0.07 0.24 -0.75 4.13 3.11 2cypA1 VAL 168 HB -0.10 0.03 0.07 -0.04 2.12 2.09 2cypA1 VAL 168 HG13 -0.39 -0.01 -0.20 -0.04 0.97 0.32 2cypA1 VAL 168 HG23 -0.35 0.05 -0.17 -0.04 0.95 0.44 2cypA1 VAL 169 H -0.04 0.47 -0.11 -0.55 8.24 8.01 2cypA1 VAL 169 HA -0.05 0.01 0.44 -0.75 4.13 3.79 2cypA1 VAL 169 HB 0.10 0.03 0.09 -0.04 2.12 2.29 2cypA1 VAL 169 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.88 2cypA1 VAL 169 HG23 -0.10 0.03 0.08 -0.04 0.95 0.92 2cypA1 ALA 170 H 0.19 0.60 -0.15 -0.55 8.40 8.50 2cypA1 ALA 170 HA 0.30 -0.01 0.45 -0.75 4.34 4.33 2cypA1 ALA 170 HB3 0.13 0.00 -0.07 -0.04 1.41 1.44 2cypA1 LEU 171 H -0.06 0.68 -0.09 -0.55 8.37 8.35 2cypA1 LEU 171 HA 0.07 0.01 0.38 -0.75 4.35 4.05 2cypA1 LEU 171 HB2 -0.33 0.09 0.10 -0.04 1.64 1.46 2cypA1 LEU 171 HB3 -0.29 -0.04 -0.03 -0.04 1.64 1.24 2cypA1 LEU 171 HG -0.14 0.01 -0.00 -0.04 1.64 1.47 2cypA1 LEU 171 HD13 -0.11 -0.00 -0.10 -0.04 0.93 0.69 2cypA1 LEU 171 HD23 -0.15 0.01 -0.15 -0.04 0.89 0.56 2cypA1 MET 172 H -0.19 0.54 -0.24 -0.55 8.47 8.03 2cypA1 MET 172 HA -0.67 0.03 0.40 -0.75 4.52 3.52 2cypA1 MET 172 HB2 -0.27 0.14 0.08 -0.04 2.15 2.06 2cypA1 MET 172 HB3 -0.20 0.04 -0.00 -0.04 2.03 1.83 2cypA1 MET 172 HG2 -0.08 -0.03 -0.03 -0.04 2.63 2.45 2cypA1 MET 172 HG3 -0.70 -0.07 0.09 -0.04 2.56 1.85 2cypA1 MET 172 HE3 -0.14 0.02 -0.08 -0.04 2.10 1.85 2cypA1 GLY 173 H -0.09 0.50 -0.46 -0.55 8.43 7.84 2cypA1 GLY 173 HA2 -1.10 -0.07 0.37 -0.51 4.01 2.70 2cypA1 GLY 173 HA3 -0.31 0.09 0.33 -0.51 4.01 3.60 2cypA1 ALA 174 H -0.35 0.54 -0.42 -0.55 8.40 7.63 2cypA1 ALA 174 HA -0.44 0.04 0.45 -0.75 4.34 3.64 2cypA1 ALA 174 HB3 -0.19 0.02 0.04 -0.04 1.41 1.24 2cypA1 HIS 175 H -1.02 0.60 -0.31 -0.55 8.41 7.13 2cypA1 HIS 175 HA -1.17 0.14 0.58 -0.75 4.63 3.41 2cypA1 HIS 175 HB2 -1.73 0.11 0.11 -0.04 3.26 1.71 2cypA1 HIS 175 HB3 -2.92 -0.07 0.12 -0.04 3.20 0.29 2cypA1 HIS 175 HD2 -0.77 0.11 -0.14 -0.04 6.97 6.12 2cypA1 HIS 175 HE1 0.01 -0.06 -0.06 -0.04 7.75 7.60 2cypA1 ALA 176 H -0.57 0.41 -0.37 -0.55 8.40 7.32 2cypA1 ALA 176 HA -0.10 -0.05 0.34 -0.75 4.34 3.78 2cypA1 ALA 176 HB3 -0.29 -0.04 0.09 -0.04 1.41 1.12 2cypA1 LEU 177 H -0.25 0.48 -0.38 -0.55 8.37 7.67 2cypA1 LEU 177 HA 0.00 0.22 0.77 -0.75 4.35 4.58 2cypA1 LEU 177 HB2 -0.04 0.04 0.05 -0.04 1.64 1.64 2cypA1 LEU 177 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.54 2cypA1 LEU 177 HG -0.21 -0.08 -0.04 -0.04 1.64 1.27 2cypA1 LEU 177 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.88 2cypA1 LEU 177 HD23 0.02 0.01 -0.30 -0.04 0.89 0.58 2cypA1 GLY 178 H 0.09 0.49 0.33 -0.55 8.43 8.79 2cypA1 GLY 178 HA2 0.11 0.01 0.30 -0.51 4.01 3.92 2cypA1 GLY 178 HA3 0.19 0.00 0.43 -0.51 4.01 4.12 2cypA1 LYS 179 H 0.21 0.31 0.23 -0.55 8.42 8.61 2cypA1 LYS 179 HA -0.23 0.08 0.49 -0.75 4.32 3.91 2cypA1 LYS 179 HB2 -0.25 -0.04 -0.21 -0.04 1.87 1.33 2cypA1 LYS 179 HB3 -0.06 0.13 -0.41 -0.04 1.79 1.40 2cypA1 LYS 179 HG2 -0.19 -0.08 -0.19 -0.04 1.46 0.97 2cypA1 LYS 179 HG3 -0.85 0.09 -0.39 -0.04 1.46 0.27 2cypA1 LYS 179 HD2 -0.08 0.07 -0.11 -0.04 1.69 1.53 2cypA1 LYS 179 HD3 -0.06 -0.04 -0.09 -0.04 1.68 1.45 2cypA1 LYS 179 HE2 -0.14 -0.02 -0.01 -0.04 2.99 2.77 2cypA1 LYS 179 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 2cypA1 THR 180 H -0.52 0.60 0.16 -0.55 8.28 7.97 2cypA1 THR 180 HA -0.06 0.11 0.66 -0.75 4.39 4.35 2cypA1 THR 180 HB -0.03 -0.05 -0.16 -0.04 4.32 4.04 2cypA1 THR 180 HG23 -0.68 0.03 -0.15 -0.04 1.22 0.37 2cypA1 HIS 181 H 0.08 0.23 0.16 -0.55 8.41 8.34 2cypA1 HIS 181 HA -0.03 0.16 0.92 -0.75 4.63 4.93 2cypA1 HIS 181 HB2 0.01 -0.04 0.13 -0.04 3.26 3.32 2cypA1 HIS 181 HB3 -0.01 -0.05 -0.00 -0.04 3.20 3.09 2cypA1 HIS 181 HD2 -0.06 -0.03 -0.05 -0.04 6.97 6.79 2cypA1 HIS 181 HE1 0.03 0.05 -0.06 -0.04 7.75 7.73 2cypA1 LEU 182 H 0.00 0.16 0.15 -0.55 8.37 8.14 2cypA1 LEU 182 HA -0.02 -0.05 0.40 -0.75 4.35 3.93 2cypA1 LEU 182 HB2 -0.03 0.02 0.01 -0.04 1.64 1.59 2cypA1 LEU 182 HB3 -0.02 0.03 0.04 -0.04 1.64 1.66 2cypA1 LEU 182 HG -0.06 0.03 -0.09 -0.04 1.64 1.48 2cypA1 LEU 182 HD13 -0.09 -0.05 -0.32 -0.04 0.93 0.43 2cypA1 LEU 182 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 2cypA1 LYS 183 H 0.03 0.08 -0.09 -0.55 8.42 7.90 2cypA1 LYS 183 HA 0.01 0.14 0.50 -0.75 4.32 4.22 2cypA1 ASN 184 H 0.08 0.09 -0.35 -0.55 8.53 7.80 2cypA1 ASN 184 HA 0.03 0.10 0.60 -0.75 4.76 4.74 2cypA1 ASN 184 HB2 0.14 -0.05 0.10 -0.04 2.88 3.03 2cypA1 ASN 184 HB3 0.07 0.22 -0.16 -0.04 2.79 2.88 2cypA1 ASN 184 HD21 -0.20 -0.06 0.03 -0.04 7.03 6.76 2cypA1 ASN 184 HD22 -0.02 0.05 0.02 -0.04 7.74 7.74 2cypA1 SER 185 H 0.09 0.19 0.15 -0.55 8.46 8.34 2cypA1 SER 185 HA 0.10 0.29 0.92 -0.75 4.49 5.04 2cypA1 SER 185 HB2 0.30 -0.02 0.04 -0.04 3.95 4.24 2cypA1 SER 185 HB3 0.18 0.10 -0.02 -0.04 3.93 4.15 2cypA1 GLY 186 H 0.00 0.34 0.17 -0.55 8.43 8.39 2cypA1 GLY 186 HA2 -0.12 0.06 0.35 -0.51 4.01 3.79 2cypA1 GLY 186 HA3 -0.20 0.13 0.50 -0.51 4.01 3.93 2cypA1 TYR 187 H 0.03 0.14 -0.17 -0.55 8.29 7.74 2cypA1 TYR 187 HA -0.06 0.20 0.51 -0.75 4.56 4.45 2cypA1 TYR 187 HB2 -0.07 -0.04 -0.15 -0.04 3.06 2.76 2cypA1 TYR 187 HB3 -0.12 0.02 -0.10 -0.04 2.98 2.74 2cypA1 TYR 187 HD2 -0.01 -0.03 -0.18 -0.04 7.15 6.89 2cypA1 TYR 187 HE2 0.01 0.11 -0.02 -0.04 6.85 6.90 2cypA1 GLU 188 H -0.00 0.29 -0.05 -0.55 8.60 8.29 2cypA1 GLU 188 HA -0.11 0.14 0.68 -0.75 4.29 4.25 2cypA1 GLU 188 HB2 -0.05 -0.10 -0.26 -0.04 2.09 1.63 2cypA1 GLU 188 HB3 -0.05 -0.01 -0.03 -0.04 1.99 1.86 2cypA1 GLU 188 HG2 -0.05 -0.03 -0.03 -0.04 2.34 2.19 2cypA1 GLU 188 HG3 -0.07 0.13 -0.23 -0.04 2.34 2.13 2cypA1 GLY 189 H -0.21 0.36 0.17 -0.55 8.43 8.20 2cypA1 GLY 189 HA2 -0.12 0.03 0.35 -0.51 4.01 3.77 2cypA1 GLY 189 HA3 -0.11 0.25 0.77 -0.51 4.01 4.41 2cypA1 PRO 190 HA -0.19 0.11 0.70 -0.51 4.44 4.56 2cypA1 PRO 190 HB2 0.05 0.05 0.10 -0.04 2.28 2.43 2cypA1 PRO 190 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 2cypA1 PRO 190 HG2 0.18 0.05 -0.00 -0.04 2.03 2.22 2cypA1 PRO 190 HG3 0.08 0.05 0.08 -0.04 2.03 2.20 2cypA1 PRO 190 HD2 0.00 0.24 0.29 -0.04 3.68 4.18 2cypA1 PRO 190 HD3 -0.04 0.05 0.22 -0.04 3.65 3.84 2cypA1 TRP 191 H 0.32 0.32 0.15 -0.55 7.97 8.21 2cypA1 TRP 191 HA 0.09 0.25 0.62 -0.75 4.62 4.83 2cypA1 TRP 191 HB2 0.00 0.23 0.01 -0.04 3.23 3.43 2cypA1 TRP 191 HB3 0.11 -0.12 0.01 -0.04 3.23 3.18 2cypA1 TRP 191 HD1 0.12 -0.02 0.09 -0.04 7.22 7.36 2cypA1 TRP 191 HE1 -0.03 -0.31 0.01 -0.04 10.20 9.83 2cypA1 TRP 191 HE3 -0.06 0.14 -0.27 -0.04 7.59 7.36 2cypA1 TRP 191 HZ2 -0.68 -0.11 -0.07 -0.04 7.44 6.53 2cypA1 TRP 191 HZ3 -0.10 -0.01 -0.27 -0.04 7.13 6.71 2cypA1 TRP 191 HH2 -0.34 -0.02 -0.17 -0.04 7.19 6.62 2cypA1 GLY 192 H -0.02 0.27 -0.03 -0.55 8.43 8.10 2cypA1 GLY 192 HA2 -1.36 0.07 0.39 -0.51 4.01 2.60 2cypA1 GLY 192 HA3 -0.27 0.01 0.21 -0.51 4.01 3.44 2cypA1 ALA 193 H -0.19 0.07 0.09 -0.55 8.40 7.82 2cypA1 ALA 193 HA 0.07 0.18 0.54 -0.75 4.34 4.38 2cypA1 ALA 193 HB3 0.09 0.00 0.06 -0.04 1.41 1.53 2cypA1 ALA 194 H -0.02 0.06 -0.01 -0.55 8.40 7.89 2cypA1 ALA 194 HA 0.03 0.13 0.67 -0.75 4.34 4.42 2cypA1 ALA 194 HB3 0.02 0.01 0.16 -0.04 1.41 1.56 2cypA1 ASN 195 H 0.04 0.33 0.07 -0.55 8.53 8.42 2cypA1 ASN 195 HA 0.04 0.27 0.42 -0.75 4.76 4.74 2cypA1 ASN 195 HB2 0.05 0.04 0.02 -0.04 2.88 2.95 2cypA1 ASN 195 HB3 0.06 -0.09 0.12 -0.04 2.79 2.83 2cypA1 ASN 195 HD21 0.04 -0.02 0.05 -0.04 7.03 7.06 2cypA1 ASN 195 HD22 0.05 -0.00 0.02 -0.04 7.74 7.77 2cypA1 ASN 196 H 0.04 -0.02 -0.36 -0.55 8.53 7.64 2cypA1 ASN 196 HA 0.04 0.15 0.73 -0.75 4.76 4.92 2cypA1 ASN 196 HB2 0.05 -0.03 0.23 -0.04 2.88 3.09 2cypA1 ASN 196 HB3 0.05 0.08 -0.02 -0.04 2.79 2.86 2cypA1 ASN 196 HD21 0.07 -0.03 0.07 -0.04 7.03 7.10 2cypA1 ASN 196 HD22 0.07 0.39 0.16 -0.04 7.74 8.32 2cypA1 VAL 197 H 0.03 0.28 -0.17 -0.55 8.24 7.84 2cypA1 VAL 197 HA 0.08 0.31 0.80 -0.75 4.13 4.56 2cypA1 VAL 197 HB 0.07 0.06 0.09 -0.04 2.12 2.30 2cypA1 VAL 197 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 2cypA1 VAL 197 HG23 0.08 -0.00 -0.08 -0.04 0.95 0.91 2cypA1 PHE 198 H 0.18 0.91 0.20 -0.55 8.34 9.07 2cypA1 PHE 198 HA -0.07 0.06 0.65 -0.75 4.62 4.52 2cypA1 PHE 198 HB2 -0.16 0.02 -0.00 -0.04 3.15 2.97 2cypA1 PHE 198 HB3 -0.14 0.03 -0.11 -0.04 3.06 2.81 2cypA1 PHE 198 HD2 -0.56 -0.01 -0.13 -0.04 7.28 6.54 2cypA1 PHE 198 HE2 -1.08 -0.04 -0.07 -0.04 7.38 6.15 2cypA1 PHE 198 HZ -2.70 -0.01 -0.11 -0.04 7.32 4.46 2cypA1 THR 199 H -0.22 0.27 0.20 -0.55 8.28 7.98 2cypA1 THR 199 HA 0.36 0.21 0.72 -0.75 4.39 4.92 2cypA1 THR 199 HB 0.08 -0.08 0.14 -0.04 4.32 4.42 2cypA1 THR 199 HG23 0.08 0.06 -0.30 -0.04 1.22 1.01 2cypA1 ASN 200 H 0.11 0.20 0.13 -0.55 8.53 8.42 2cypA1 ASN 200 HA -0.28 0.19 0.54 -0.75 4.76 4.45 2cypA1 ASN 200 HB2 0.08 0.04 0.11 -0.04 2.88 3.08 2cypA1 ASN 200 HB3 0.24 0.02 0.08 -0.04 2.79 3.09 2cypA1 ASN 200 HD21 0.05 0.02 -0.02 -0.04 7.03 7.03 2cypA1 ASN 200 HD22 0.08 0.57 0.10 -0.04 7.74 8.44 2cypA1 GLU 201 H -0.06 0.16 -0.54 -0.55 8.60 7.62 2cypA1 GLU 201 HA -0.02 0.05 0.35 -0.75 4.29 3.92 2cypA1 GLU 201 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 2cypA1 GLU 201 HB3 -0.05 0.13 0.07 -0.04 1.99 2.09 2cypA1 GLU 201 HG2 -0.06 0.12 -0.22 -0.04 2.34 2.13 2cypA1 GLU 201 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.30 2cypA1 PHE 202 H -0.17 0.20 -0.22 -0.55 8.34 7.59 2cypA1 PHE 202 HA -0.20 0.14 0.38 -0.75 4.62 4.19 2cypA1 PHE 202 HB2 -0.43 0.05 -0.12 -0.04 3.15 2.61 2cypA1 PHE 202 HB3 -0.81 0.03 0.05 -0.04 3.06 2.29 2cypA1 PHE 202 HD2 -0.98 0.03 -0.19 -0.04 7.28 6.10 2cypA1 PHE 202 HE2 -0.23 -0.04 -0.10 -0.04 7.38 6.96 2cypA1 PHE 202 HZ -0.20 -0.05 -0.05 -0.04 7.32 6.98 2cypA1 TYR 203 H -0.36 0.26 -0.21 -0.55 8.29 7.42 2cypA1 TYR 203 HA -0.24 0.06 0.43 -0.75 4.56 4.07 2cypA1 TYR 203 HB2 -0.08 0.09 -0.02 -0.04 3.06 3.01 2cypA1 TYR 203 HB3 -0.06 0.13 0.04 -0.04 2.98 3.04 2cypA1 TYR 203 HD2 -0.19 0.05 0.00 -0.04 7.15 6.98 2cypA1 TYR 203 HE2 -1.03 0.04 -0.03 -0.04 6.85 5.79 2cypA1 LEU 204 H 0.05 0.31 -0.05 -0.55 8.37 8.12 2cypA1 LEU 204 HA 0.04 0.07 0.44 -0.75 4.35 4.15 2cypA1 LEU 204 HB2 0.02 0.02 0.11 -0.04 1.64 1.75 2cypA1 LEU 204 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.57 2cypA1 LEU 204 HG 0.05 0.05 0.06 -0.04 1.64 1.76 2cypA1 LEU 204 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.85 2cypA1 LEU 204 HD23 0.03 0.05 0.03 -0.04 0.89 0.96 2cypA1 ASN 205 H 0.01 0.67 -0.11 -0.55 8.53 8.55 2cypA1 ASN 205 HA 0.14 -0.03 0.47 -0.75 4.76 4.59 2cypA1 ASN 205 HB2 0.09 0.16 0.12 -0.04 2.88 3.22 2cypA1 ASN 205 HB3 0.44 -0.03 -0.02 -0.04 2.79 3.14 2cypA1 ASN 205 HD21 -0.38 -0.27 0.11 -0.04 7.03 6.44 2cypA1 ASN 205 HD22 -0.16 0.56 0.23 -0.04 7.74 8.33 2cypA1 LEU 206 H -0.08 0.41 -0.24 -0.55 8.37 7.91 2cypA1 LEU 206 HA 0.17 -0.02 0.33 -0.75 4.35 4.08 2cypA1 LEU 206 HB2 -0.49 0.25 0.18 -0.04 1.64 1.54 2cypA1 LEU 206 HB3 -0.20 0.08 0.06 -0.04 1.64 1.54 2cypA1 LEU 206 HG -0.35 -0.03 -0.12 -0.04 1.64 1.10 2cypA1 LEU 206 HD13 -0.60 -0.00 -0.11 -0.04 0.93 0.18 2cypA1 LEU 206 HD23 -0.71 0.01 -0.08 -0.04 0.89 0.07 2cypA1 LEU 207 H 0.03 0.47 -0.17 -0.55 8.37 8.15 2cypA1 LEU 207 HA 0.02 0.05 0.62 -0.75 4.35 4.29 2cypA1 LEU 207 HB2 0.03 0.13 0.08 -0.04 1.64 1.84 2cypA1 LEU 207 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 2cypA1 LEU 207 HG -0.01 0.08 -0.01 -0.04 1.64 1.66 2cypA1 LEU 207 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.75 2cypA1 LEU 207 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2cypA1 ASN 208 H 0.10 0.27 -0.25 -0.55 8.53 8.10 2cypA1 ASN 208 HA 0.01 0.17 1.04 -0.75 4.76 5.23 2cypA1 ASN 208 HB2 0.02 0.01 -0.02 -0.04 2.88 2.85 2cypA1 ASN 208 HB3 -0.00 -0.11 0.06 -0.04 2.79 2.70 2cypA1 ASN 208 HD21 0.01 -0.05 -0.14 -0.04 7.03 6.80 2cypA1 ASN 208 HD22 0.01 0.06 -0.05 -0.04 7.74 7.71 2cypA1 GLU 209 H 0.02 0.49 0.05 -0.55 8.60 8.62 2cypA1 GLU 209 HA -0.29 0.03 0.67 -0.75 4.29 3.94 2cypA1 GLU 209 HB2 -1.18 0.18 -0.03 -0.04 2.09 1.01 2cypA1 GLU 209 HB3 -1.26 -0.12 -0.07 -0.04 1.99 0.49 2cypA1 GLU 209 HG2 -0.02 0.04 0.05 -0.04 2.34 2.36 2cypA1 GLU 209 HG3 -0.12 -0.01 -0.04 -0.04 2.34 2.13 2cypA1 ASP 210 H -0.42 0.03 0.13 -0.55 8.40 7.59 2cypA1 ASP 210 HA -0.10 0.18 0.66 -0.75 4.63 4.61 2cypA1 ASP 210 HB2 -0.11 0.05 0.07 -0.04 2.71 2.67 2cypA1 ASP 210 HB3 -0.15 -0.13 0.23 -0.04 2.70 2.61 2cypA1 TRP 211 H 0.25 0.21 0.06 -0.55 7.97 7.95 2cypA1 TRP 211 HA 0.17 0.30 0.65 -0.75 4.62 5.00 2cypA1 TRP 211 HB2 0.13 -0.01 -0.09 -0.04 3.23 3.22 2cypA1 TRP 211 HB3 0.40 -0.08 -0.24 -0.04 3.23 3.27 2cypA1 TRP 211 HD1 0.09 0.04 -0.04 -0.04 7.22 7.28 2cypA1 TRP 211 HE1 -0.01 0.28 0.06 -0.04 10.20 10.49 2cypA1 TRP 211 HE3 0.21 -0.03 -0.73 -0.04 7.59 7.01 2cypA1 TRP 211 HZ2 0.05 0.01 -0.53 -0.04 7.44 6.93 2cypA1 TRP 211 HZ3 0.17 0.04 -0.68 -0.04 7.13 6.61 2cypA1 TRP 211 HH2 0.22 0.08 -0.27 -0.04 7.19 7.18 2cypA1 LYS 212 H 0.42 0.56 0.34 -0.55 8.42 9.18 2cypA1 LYS 212 HA 0.24 0.13 0.80 -0.75 4.32 4.74 2cypA1 LYS 212 HB2 0.07 -0.01 0.07 -0.04 1.87 1.96 2cypA1 LYS 212 HB3 0.03 0.04 -0.06 -0.04 1.79 1.75 2cypA1 LEU 213 H -0.23 0.16 0.14 -0.55 8.37 7.90 2cypA1 LEU 213 HA -0.98 0.10 0.62 -0.75 4.35 3.34 2cypA1 LEU 213 HB2 -2.30 -0.01 0.03 -0.04 1.64 -0.68 2cypA1 LEU 213 HB3 -0.61 -0.01 0.14 -0.04 1.64 1.12 2cypA1 LEU 213 HG -0.48 0.04 -0.24 -0.04 1.64 0.92 2cypA1 LEU 213 HD13 -1.15 0.01 -0.19 -0.04 0.93 -0.44 2cypA1 LEU 213 HD23 -0.38 -0.01 -0.05 -0.04 0.89 0.41 2cypA1 GLU 214 H -0.29 0.72 0.48 -0.55 8.60 8.96 2cypA1 GLU 214 HA -0.14 0.15 0.90 -0.75 4.29 4.45 2cypA1 GLU 214 HB2 -0.06 0.02 -0.01 -0.04 2.09 2.00 2cypA1 GLU 214 HB3 -0.07 -0.03 0.11 -0.04 1.99 1.96 2cypA1 GLU 214 HG2 -0.07 0.06 -0.33 -0.04 2.34 1.96 2cypA1 GLU 214 HG3 -0.05 0.14 -0.31 -0.04 2.34 2.07 2cypA1 LYS 215 H -0.08 0.21 0.16 -0.55 8.42 8.15 2cypA1 LYS 215 HA -0.09 0.27 0.87 -0.75 4.32 4.61 2cypA1 LYS 215 HB2 -0.09 -0.01 -0.17 -0.04 1.87 1.56 2cypA1 LYS 215 HB3 -0.07 -0.03 0.12 -0.04 1.79 1.76 2cypA1 LYS 215 HG2 -0.06 -0.01 -0.06 -0.04 1.46 1.28 2cypA1 LYS 215 HG3 -0.07 -0.04 -0.18 -0.04 1.46 1.13 2cypA1 LYS 215 HD2 -0.07 0.08 -0.23 -0.04 1.69 1.43 2cypA1 LYS 215 HD3 -0.07 -0.04 -0.13 -0.04 1.68 1.40 2cypA1 LYS 215 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2cypA1 LYS 215 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2cypA1 ASN 216 H -0.09 0.63 0.27 -0.55 8.53 8.80 2cypA1 ASN 216 HA -0.06 0.22 0.81 -0.75 4.76 4.98 2cypA1 ASN 216 HB2 -0.07 -0.08 0.10 -0.04 2.88 2.78 2cypA1 ASN 216 HB3 -0.06 0.11 0.02 -0.04 2.79 2.81 2cypA1 ASN 216 HD21 -0.39 0.36 0.02 -0.04 7.03 6.97 2cypA1 ASN 216 HD22 -0.07 -0.07 -0.06 -0.04 7.74 7.50 2cypA1 ASP 217 H -0.06 0.18 0.11 -0.55 8.40 8.09 2cypA1 ASP 217 HA -0.05 0.13 0.27 -0.75 4.63 4.22 2cypA1 ASP 217 HB2 -0.05 -0.04 0.03 -0.04 2.71 2.62 2cypA1 ASP 217 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 2cypA1 ALA 218 H -0.10 -0.03 -0.58 -0.55 8.40 7.14 2cypA1 ALA 218 HA -0.07 0.22 0.83 -0.75 4.34 4.57 2cypA1 ALA 218 HB3 -0.13 0.04 0.06 -0.04 1.41 1.33 2cypA1 ASN 219 H -0.08 0.81 -0.06 -0.55 8.53 8.65 2cypA1 ASN 219 HA -0.07 0.05 0.29 -0.75 4.76 4.28 2cypA1 ASN 219 HB2 -0.05 -0.02 -0.26 -0.04 2.88 2.51 2cypA1 ASN 219 HB3 -0.06 0.10 0.19 -0.04 2.79 2.98 2cypA1 ASN 220 H -0.15 -0.03 -0.13 -0.55 8.53 7.67 2cypA1 ASN 220 HA -0.09 0.19 0.91 -0.75 4.76 5.01 2cypA1 ASN 220 HB2 -0.45 0.00 0.07 -0.04 2.88 2.46 2cypA1 ASN 220 HB3 -0.28 0.04 0.03 -0.04 2.79 2.54 2cypA1 ASN 220 HD21 -0.25 -0.03 0.03 -0.04 7.03 6.74 2cypA1 ASN 220 HD22 -0.63 0.63 0.16 -0.04 7.74 7.86 2cypA1 GLU 221 H -0.03 0.13 0.18 -0.55 8.60 8.34 2cypA1 GLU 221 HA -0.11 0.32 0.98 -0.75 4.29 4.73 2cypA1 GLU 221 HB2 -0.07 -0.05 0.16 -0.04 2.09 2.09 2cypA1 GLU 221 HB3 -0.22 0.01 -0.03 -0.04 1.99 1.72 2cypA1 GLU 221 HG2 -0.13 0.03 -0.17 -0.04 2.34 2.04 2cypA1 GLU 221 HG3 -0.08 -0.01 -0.05 -0.04 2.34 2.17 2cypA1 GLN 222 H -0.12 0.73 0.41 -0.55 8.47 8.94 2cypA1 GLN 222 HA -0.01 0.08 0.54 -0.75 4.36 4.22 2cypA1 GLN 222 HB2 0.08 0.13 0.07 -0.04 2.15 2.39 2cypA1 GLN 222 HB3 0.27 -0.00 0.00 -0.04 2.02 2.25 2cypA1 GLN 222 HG2 0.02 -0.03 -0.10 -0.04 2.40 2.24 2cypA1 GLN 222 HG3 0.01 0.02 -0.19 -0.04 2.39 2.20 2cypA1 GLN 222 HE21 -0.02 0.41 0.06 -0.04 6.97 7.38 2cypA1 GLN 222 HE22 0.02 0.04 -0.14 -0.04 7.69 7.56 2cypA1 TRP 223 H 0.20 0.44 0.21 -0.55 7.97 8.27 2cypA1 TRP 223 HA 0.02 0.18 0.69 -0.75 4.62 4.75 2cypA1 TRP 223 HB2 -0.26 -0.01 0.04 -0.04 3.23 2.96 2cypA1 TRP 223 HB3 0.01 0.01 -0.19 -0.04 3.23 3.02 2cypA1 TRP 223 HD1 -0.16 0.04 -0.24 -0.04 7.22 6.83 2cypA1 TRP 223 HE1 -0.22 -0.02 -0.07 -0.04 10.20 9.85 2cypA1 TRP 223 HE3 -0.02 -0.04 -0.57 -0.04 7.59 6.92 2cypA1 TRP 223 HZ2 -0.23 -0.01 -0.07 -0.04 7.44 7.09 2cypA1 TRP 223 HZ3 -0.06 0.09 -0.08 -0.04 7.13 7.04 2cypA1 TRP 223 HH2 -0.12 0.01 -0.04 -0.04 7.19 7.01 2cypA1 ASP 224 H 0.30 0.60 0.39 -0.55 8.40 9.13 2cypA1 ASP 224 HA 0.33 0.34 0.88 -0.75 4.63 5.43 2cypA1 ASP 224 HB2 0.08 -0.02 0.10 -0.04 2.71 2.83 2cypA1 ASP 224 HB3 0.07 0.07 0.04 -0.04 2.70 2.84 2cypA1 SER 225 H 0.13 0.61 0.29 -0.55 8.46 8.94 2cypA1 SER 225 HA -0.23 0.42 1.08 -0.75 4.49 5.00 2cypA1 SER 225 HB2 -0.68 -0.04 0.09 -0.04 3.95 3.28 2cypA1 SER 225 HB3 -1.15 0.10 -0.13 -0.04 3.93 2.72 2cypA1 LYS 226 H -0.23 0.24 0.22 -0.55 8.42 8.09 2cypA1 LYS 226 HA -0.11 0.13 0.35 -0.75 4.32 3.93 2cypA1 SER 227 H -0.37 0.02 -0.20 -0.55 8.46 7.37 2cypA1 SER 227 HA -0.26 0.13 0.44 -0.75 4.49 4.05 2cypA1 SER 227 HB2 -1.01 -0.06 -0.07 -0.04 3.95 2.76 2cypA1 SER 227 HB3 -0.80 0.05 0.01 -0.04 3.93 3.14 2cypA1 GLY 228 H -0.26 0.31 -0.50 -0.55 8.43 7.43 2cypA1 GLY 228 HA2 -0.08 0.04 0.24 -0.51 4.01 3.69 2cypA1 GLY 228 HA3 -0.11 0.13 0.68 -0.51 4.01 4.20 2cypA1 TYR 229 H -0.25 -0.12 -0.06 -0.55 8.29 7.30 2cypA1 TYR 229 HA 0.07 0.39 0.78 -0.75 4.56 5.04 2cypA1 TYR 229 HB2 0.32 -0.11 -0.15 -0.04 3.06 3.09 2cypA1 TYR 229 HB3 0.31 0.15 -0.08 -0.04 2.98 3.32 2cypA1 TYR 229 HD2 0.05 0.11 -0.37 -0.04 7.15 6.90 2cypA1 TYR 229 HE2 0.01 0.04 -0.19 -0.04 6.85 6.67 2cypA1 MET 230 H 0.18 0.58 0.32 -0.55 8.47 9.00 2cypA1 MET 230 HA 0.28 0.35 0.90 -0.75 4.52 5.30 2cypA1 MET 230 HB2 -0.04 -0.09 -0.05 -0.04 2.15 1.92 2cypA1 MET 230 HB3 0.01 0.04 -0.13 -0.04 2.03 1.91 2cypA1 MET 230 HG2 -0.25 0.03 -0.44 -0.04 2.63 1.92 2cypA1 MET 230 HG3 -0.35 0.23 -0.44 -0.04 2.56 1.96 2cypA1 MET 230 HE3 -0.13 -0.04 -0.27 -0.04 2.10 1.62 2cypA1 MET 231 H 0.05 0.67 0.28 -0.55 8.47 8.92 2cypA1 MET 231 HA 0.05 0.17 0.76 -0.75 4.52 4.76 2cypA1 MET 231 HB2 -0.41 -0.07 -0.05 -0.04 2.15 1.59 2cypA1 MET 231 HB3 -0.15 -0.06 -0.04 -0.04 2.03 1.74 2cypA1 MET 231 HG2 -1.22 0.04 -0.46 -0.04 2.63 0.95 2cypA1 MET 231 HG3 -1.54 0.00 -0.18 -0.04 2.56 0.80 2cypA1 MET 231 HE3 0.03 0.03 -0.06 -0.04 2.10 2.05 2cypA1 LEU 232 H 0.27 0.15 0.10 -0.55 8.37 8.34 2cypA1 LEU 232 HA -0.08 0.19 0.57 -0.75 4.35 4.27 2cypA1 LEU 232 HB2 0.15 -0.20 0.10 -0.04 1.64 1.65 2cypA1 LEU 232 HB3 -0.11 0.15 0.18 -0.04 1.64 1.81 2cypA1 LEU 232 HG 0.07 0.01 -0.02 -0.04 1.64 1.66 2cypA1 LEU 232 HD13 0.15 0.02 -0.02 -0.04 0.93 1.04 2cypA1 LEU 232 HD23 -0.66 0.02 -0.04 -0.04 0.89 0.17 2cypA1 PRO 233 HA 0.38 0.02 0.47 -0.51 4.44 4.80 2cypA1 PRO 233 HB2 0.10 0.06 0.20 -0.04 2.28 2.60 2cypA1 PRO 233 HB3 0.18 0.01 0.05 -0.04 2.02 2.22 2cypA1 PRO 233 HG2 0.11 0.01 0.25 -0.04 2.03 2.35 2cypA1 PRO 233 HG3 0.11 0.05 0.12 -0.04 2.03 2.27 2cypA1 PRO 233 HD2 -0.12 0.18 0.35 -0.04 3.68 4.05 2cypA1 PRO 233 HD3 0.07 0.17 0.37 -0.04 3.65 4.22 2cypA1 THR 234 H 0.09 0.32 -0.08 -0.55 8.28 8.06 2cypA1 THR 234 HA 0.15 0.04 0.44 -0.75 4.39 4.26 2cypA1 THR 234 HB 0.17 -0.01 -0.03 -0.04 4.32 4.41 2cypA1 THR 234 HG23 0.12 0.04 -0.09 -0.04 1.22 1.26 2cypA1 ASP 235 H 0.17 0.09 -0.24 -0.55 8.40 7.87 2cypA1 ASP 235 HA 0.18 0.10 0.50 -0.75 4.63 4.66 2cypA1 ASP 235 HB2 0.16 0.06 0.08 -0.04 2.71 2.97 2cypA1 ASP 235 HB3 0.16 0.08 -0.07 -0.04 2.70 2.83 2cypA1 TYR 236 H 0.09 0.55 -0.14 -0.55 8.29 8.24 2cypA1 TYR 236 HA -0.44 0.09 0.48 -0.75 4.56 3.93 2cypA1 TYR 236 HB2 -0.56 0.05 -0.01 -0.04 3.06 2.49 2cypA1 TYR 236 HB3 -0.28 0.06 0.07 -0.04 2.98 2.79 2cypA1 TYR 236 HD2 -0.83 -0.01 -0.14 -0.04 7.15 6.12 2cypA1 TYR 236 HE2 -0.56 0.02 -0.08 -0.04 6.85 6.20 2cypA1 SER 237 H 0.08 0.47 -0.35 -0.55 8.46 8.12 2cypA1 SER 237 HA 0.06 -0.06 0.38 -0.75 4.49 4.12 2cypA1 SER 237 HB2 0.15 -0.33 0.16 -0.04 3.95 3.90 2cypA1 SER 237 HB3 0.14 0.43 0.19 -0.04 3.93 4.66 2cypA1 LEU 238 H -0.08 0.47 -0.67 -0.55 8.37 7.55 2cypA1 LEU 238 HA 0.10 -0.09 0.25 -0.75 4.35 3.85 2cypA1 LEU 238 HB2 -0.11 0.22 0.01 -0.04 1.64 1.71 2cypA1 LEU 238 HB3 -0.07 -0.07 -0.02 -0.04 1.64 1.45 2cypA1 LEU 238 HG -0.06 0.14 0.07 -0.04 1.64 1.74 2cypA1 LEU 238 HD13 0.07 0.00 -0.02 -0.04 0.93 0.95 2cypA1 LEU 238 HD23 -0.58 -0.05 -0.08 -0.04 0.89 0.14 2cypA1 ILE 239 H -0.30 0.55 -0.21 -0.55 8.25 7.74 2cypA1 ILE 239 HA -0.11 0.13 0.85 -0.75 4.18 4.30 2cypA1 ILE 239 HB -0.22 -0.00 0.11 -0.04 1.89 1.74 2cypA1 ILE 239 HG12 -0.82 0.08 0.09 -0.04 1.49 0.79 2cypA1 ILE 239 HG13 -0.73 -0.02 -0.14 -0.04 1.21 0.27 2cypA1 ILE 239 HG23 -0.19 0.00 -0.14 -0.04 0.93 0.56 2cypA1 ILE 239 HD13 -0.60 0.01 -0.03 -0.04 0.88 0.22 2cypA1 GLN 240 H -0.12 0.25 -0.22 -0.55 8.47 7.83 2cypA1 GLN 240 HA -0.06 0.15 0.61 -0.75 4.36 4.31 2cypA1 GLN 240 HB2 0.04 -0.03 0.13 -0.04 2.15 2.24 2cypA1 GLN 240 HB3 0.04 -0.06 0.08 -0.04 2.02 2.04 2cypA1 GLN 240 HG2 0.02 0.03 -0.06 -0.04 2.40 2.36 2cypA1 GLN 240 HG3 -0.21 0.16 -0.15 -0.04 2.39 2.15 2cypA1 GLN 240 HE21 0.29 -0.02 -0.05 -0.04 6.97 7.15 2cypA1 GLN 240 HE22 0.23 0.04 -0.05 -0.04 7.69 7.87 2cypA1 ASP 241 H 0.04 0.28 -0.10 -0.55 8.40 8.07 2cypA1 ASP 241 HA -0.01 0.14 0.57 -0.75 4.63 4.56 2cypA1 ASP 241 HB2 0.08 0.02 0.08 -0.04 2.71 2.85 2cypA1 ASP 241 HB3 0.12 -0.02 0.11 -0.04 2.70 2.87 2cypA1 PRO 242 HA -0.02 0.18 0.41 -0.51 4.44 4.50 2cypA1 PRO 242 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.24 2cypA1 PRO 242 HB3 -0.02 0.11 0.06 -0.04 2.02 2.12 2cypA1 PRO 242 HG2 -0.04 -0.01 0.10 -0.04 2.03 2.04 2cypA1 PRO 242 HG3 -0.02 0.10 0.09 -0.04 2.03 2.16 2cypA1 PRO 242 HD2 -0.05 0.02 0.24 -0.04 3.68 3.85 2cypA1 PRO 242 HD3 -0.02 0.33 0.27 -0.04 3.65 4.19 2cypA1 LYS 243 H -0.10 0.10 -0.08 -0.55 8.42 7.79 2cypA1 LYS 243 HA -0.05 0.14 0.48 -0.75 4.32 4.13 2cypA1 LYS 243 HB2 -0.22 -0.05 0.11 -0.04 1.87 1.66 2cypA1 LYS 243 HB3 -0.10 0.02 0.00 -0.04 1.79 1.66 2cypA1 TYR 244 H -0.12 0.04 -0.15 -0.55 8.29 7.51 2cypA1 TYR 244 HA -0.03 0.01 0.43 -0.75 4.56 4.21 2cypA1 TYR 244 HB2 -0.02 0.14 0.13 -0.04 3.06 3.27 2cypA1 TYR 244 HB3 -0.01 0.03 0.07 -0.04 2.98 3.03 2cypA1 TYR 244 HD2 0.01 0.03 -0.07 -0.04 7.15 7.08 2cypA1 TYR 244 HE2 0.05 -0.02 -0.01 -0.04 6.85 6.83 2cypA1 LEU 245 H 0.05 0.52 -0.17 -0.55 8.37 8.22 2cypA1 LEU 245 HA -0.02 0.07 0.47 -0.75 4.35 4.12 2cypA1 LEU 245 HB2 -0.03 0.11 0.01 -0.04 1.64 1.69 2cypA1 LEU 245 HB3 -0.02 0.01 0.05 -0.04 1.64 1.63 2cypA1 LEU 245 HG -0.04 -0.06 -0.33 -0.04 1.64 1.17 2cypA1 LEU 245 HD13 -0.06 0.00 0.07 -0.04 0.93 0.90 2cypA1 LEU 245 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 2cypA1 SER 246 H -0.02 0.37 -0.29 -0.55 8.46 7.97 2cypA1 SER 246 HA -0.05 0.05 0.47 -0.75 4.49 4.20 2cypA1 SER 246 HB2 -0.04 0.16 0.15 -0.04 3.95 4.17 2cypA1 SER 246 HB3 -0.06 -0.06 -0.03 -0.04 3.93 3.74 2cypA1 ILE 247 H -0.06 0.36 -0.23 -0.55 8.25 7.77 2cypA1 ILE 247 HA -0.33 0.03 0.47 -0.75 4.18 3.60 2cypA1 ILE 247 HB -0.08 0.14 0.19 -0.04 1.89 2.09 2cypA1 ILE 247 HG12 -0.11 -0.04 -0.03 -0.04 1.49 1.27 2cypA1 ILE 247 HG13 -0.06 0.06 0.02 -0.04 1.21 1.18 2cypA1 ILE 247 HG23 -0.46 -0.01 -0.01 -0.04 0.93 0.40 2cypA1 ILE 247 HD13 0.05 -0.03 -0.16 -0.04 0.88 0.71 2cypA1 VAL 248 H -0.09 0.68 0.04 -0.55 8.24 8.33 2cypA1 VAL 248 HA -0.10 -0.03 0.29 -0.75 4.13 3.53 2cypA1 VAL 248 HB -0.03 0.18 0.14 -0.04 2.12 2.36 2cypA1 VAL 248 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.82 2cypA1 VAL 248 HG23 0.05 0.02 -0.08 -0.04 0.95 0.90 2cypA1 LYS 249 H -0.10 0.49 -0.39 -0.55 8.42 7.86 2cypA1 LYS 249 HA -0.05 0.04 0.30 -0.75 4.32 3.86 2cypA1 LYS 249 HB2 -0.07 0.11 0.03 -0.04 1.87 1.90 2cypA1 LYS 249 HB3 -0.04 -0.06 -0.06 -0.04 1.79 1.58 2cypA1 LYS 249 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.34 2cypA1 LYS 249 HG3 -0.05 0.29 0.07 -0.04 1.46 1.73 2cypA1 GLU 250 H -0.19 0.38 -0.24 -0.55 8.60 8.00 2cypA1 GLU 250 HA -0.08 0.02 0.66 -0.75 4.29 4.14 2cypA1 GLU 250 HB2 -0.14 -0.01 0.13 -0.04 2.09 2.03 2cypA1 GLU 250 HB3 -0.33 0.10 0.27 -0.04 1.99 1.99 2cypA1 GLU 250 HG2 -0.36 0.00 -0.16 -0.04 2.34 1.78 2cypA1 GLU 250 HG3 -0.05 -0.06 -0.06 -0.04 2.34 2.12 2cypA1 TYR 251 H -0.40 0.62 -0.09 -0.55 8.29 7.87 2cypA1 TYR 251 HA -0.10 0.06 0.28 -0.75 4.56 4.04 2cypA1 TYR 251 HB2 -1.24 0.11 0.07 -0.04 3.06 1.96 2cypA1 TYR 251 HB3 -0.84 -0.05 0.06 -0.04 2.98 2.11 2cypA1 TYR 251 HD2 -0.41 0.02 -0.18 -0.04 7.15 6.53 2cypA1 TYR 251 HE2 0.02 -0.03 -0.20 -0.04 6.85 6.59 2cypA1 ALA 252 H -0.07 0.42 -0.26 -0.55 8.40 7.95 2cypA1 ALA 252 HA 0.07 -0.02 0.40 -0.75 4.34 4.04 2cypA1 ALA 252 HB3 0.04 0.02 -0.04 -0.04 1.41 1.38 2cypA1 ASN 253 H -0.00 0.41 -0.41 -0.55 8.53 7.98 2cypA1 ASN 253 HA 0.01 0.09 0.69 -0.75 4.76 4.79 2cypA1 ASN 253 HB2 -0.01 0.17 0.12 -0.04 2.88 3.12 2cypA1 ASN 253 HB3 -0.00 -0.10 0.14 -0.04 2.79 2.78 2cypA1 ASN 253 HD21 -0.01 -0.08 -0.06 -0.04 7.03 6.84 2cypA1 ASN 253 HD22 -0.02 0.81 0.14 -0.04 7.74 8.62 2cypA1 ASP 254 H 0.06 0.28 -0.48 -0.55 8.40 7.71 2cypA1 ASP 254 HA 0.03 0.05 0.68 -0.75 4.63 4.64 2cypA1 ASP 254 HB2 0.04 0.16 -0.22 -0.04 2.71 2.65 2cypA1 ASP 254 HB3 0.10 0.05 0.09 -0.04 2.70 2.90 2cypA1 GLN 255 H 0.01 0.23 0.04 -0.55 8.47 8.21 2cypA1 GLN 255 HA 0.11 0.16 0.51 -0.75 4.36 4.38 2cypA1 GLN 255 HB2 -0.12 -0.02 0.14 -0.04 2.15 2.11 2cypA1 GLN 255 HB3 -0.24 0.04 0.09 -0.04 2.02 1.87 2cypA1 GLN 255 HG2 0.00 -0.01 0.08 -0.04 2.40 2.42 2cypA1 GLN 255 HG3 -0.01 0.02 0.07 -0.04 2.39 2.43 2cypA1 GLN 255 HE21 -0.03 0.03 0.02 -0.04 6.97 6.95 2cypA1 GLN 255 HE22 -0.03 -0.01 0.04 -0.04 7.69 7.64 2cypA1 ASP 256 H -0.02 0.11 -0.15 -0.55 8.40 7.79 2cypA1 ASP 256 HA -0.08 0.11 0.22 -0.75 4.63 4.12 2cypA1 ASP 256 HB2 -0.05 0.04 0.07 -0.04 2.71 2.73 2cypA1 ASP 256 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.73 2cypA1 LYS 257 H 0.08 0.08 -0.25 -0.55 8.42 7.77 2cypA1 LYS 257 HA 0.09 0.05 0.46 -0.75 4.32 4.17 2cypA1 LYS 257 HB2 0.10 -0.01 0.07 -0.04 1.87 1.98 2cypA1 LYS 257 HB3 0.18 0.13 0.07 -0.04 1.79 2.14 2cypA1 LYS 257 HG2 0.21 0.03 -0.09 -0.04 1.46 1.57 2cypA1 LYS 257 HG3 0.38 -0.01 -0.28 -0.04 1.46 1.51 2cypA1 LYS 257 HD2 0.12 -0.03 0.06 -0.04 1.69 1.79 2cypA1 LYS 257 HD3 0.09 0.01 0.01 -0.04 1.68 1.74 2cypA1 LYS 257 HE2 0.07 0.02 -0.02 -0.04 2.99 3.01 2cypA1 LYS 257 HE3 0.14 -0.01 -0.05 -0.04 2.99 3.04 2cypA1 PHE 258 H 0.21 0.43 -0.16 -0.55 8.34 8.27 2cypA1 PHE 258 HA -0.80 -0.01 0.38 -0.75 4.62 3.43 2cypA1 PHE 258 HB2 -0.29 -0.02 0.10 -0.04 3.15 2.90 2cypA1 PHE 258 HB3 0.04 0.14 0.12 -0.04 3.06 3.32 2cypA1 PHE 258 HD2 -0.18 -0.04 -0.05 -0.04 7.28 6.97 2cypA1 PHE 258 HE2 -0.08 0.18 -0.14 -0.04 7.38 7.30 2cypA1 PHE 258 HZ -0.61 0.05 -0.15 -0.04 7.32 6.58 2cypA1 PHE 259 H 0.25 0.68 0.00 -0.55 8.34 8.72 2cypA1 PHE 259 HA -0.37 0.07 0.59 -0.75 4.62 4.15 2cypA1 PHE 259 HB2 -0.04 0.03 0.13 -0.04 3.15 3.23 2cypA1 PHE 259 HB3 -0.07 -0.01 -0.09 -0.04 3.06 2.85 2cypA1 PHE 259 HD2 -0.14 -0.07 -0.06 -0.04 7.28 6.96 2cypA1 PHE 259 HE2 0.15 0.06 -0.12 -0.04 7.38 7.42 2cypA1 PHE 259 HZ 0.18 0.34 0.00 -0.04 7.32 7.79 2cypA1 LYS 260 H 0.10 0.62 -0.13 -0.55 8.42 8.46 2cypA1 LYS 260 HA 0.02 0.01 0.61 -0.75 4.32 4.21 2cypA1 LYS 260 HB2 0.06 -0.03 0.13 -0.04 1.87 1.99 2cypA1 LYS 260 HB3 0.06 0.20 0.25 -0.04 1.79 2.26 2cypA1 LYS 260 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.42 2cypA1 LYS 260 HG3 0.02 -0.03 0.04 -0.04 1.46 1.46 2cypA1 LYS 260 HD2 0.05 0.02 -0.04 -0.04 1.69 1.68 2cypA1 LYS 260 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 2cypA1 ASP 261 H -0.00 0.57 -0.09 -0.55 8.40 8.32 2cypA1 ASP 261 HA 0.02 0.02 0.40 -0.75 4.63 4.31 2cypA1 ASP 261 HB2 -0.02 0.11 0.07 -0.04 2.71 2.82 2cypA1 ASP 261 HB3 0.10 -0.08 -0.10 -0.04 2.70 2.59 2cypA1 PHE 262 H -0.07 0.65 -0.12 -0.55 8.34 8.25 2cypA1 PHE 262 HA -0.08 -0.02 0.44 -0.75 4.62 4.20 2cypA1 PHE 262 HB2 -0.64 0.09 0.11 -0.04 3.15 2.66 2cypA1 PHE 262 HB3 -0.46 0.11 0.12 -0.04 3.06 2.79 2cypA1 PHE 262 HD2 -0.20 0.12 -0.27 -0.04 7.28 6.89 2cypA1 PHE 262 HE2 -0.45 0.04 -0.04 -0.04 7.38 6.89 2cypA1 PHE 262 HZ -0.89 0.00 -0.04 -0.04 7.32 6.36 2cypA1 SER 263 H -0.02 0.50 -0.27 -0.55 8.46 8.13 2cypA1 SER 263 HA -0.02 0.05 0.32 -0.75 4.49 4.09 2cypA1 SER 263 HB2 -0.04 0.06 0.10 -0.04 3.95 4.04 2cypA1 SER 263 HB3 -0.02 0.05 0.20 -0.04 3.93 4.12 2cypA1 LYS 264 H -0.05 0.44 -0.14 -0.55 8.42 8.12 2cypA1 LYS 264 HA -0.06 0.05 0.32 -0.75 4.32 3.89 2cypA1 LYS 264 HB2 -0.03 0.05 0.11 -0.04 1.87 1.97 2cypA1 LYS 264 HB3 -0.04 -0.05 0.00 -0.04 1.79 1.67 2cypA1 ALA 265 H -0.12 0.47 -0.19 -0.55 8.40 8.02 2cypA1 ALA 265 HA -0.07 0.01 0.55 -0.75 4.34 4.08 2cypA1 ALA 265 HB3 -0.12 -0.01 0.06 -0.04 1.41 1.31 2cypA1 PHE 266 H -0.29 0.76 -0.14 -0.55 8.34 8.11 2cypA1 PHE 266 HA -0.26 0.02 0.62 -0.75 4.62 4.24 2cypA1 PHE 266 HB2 -1.25 0.08 0.09 -0.04 3.15 2.03 2cypA1 PHE 266 HB3 -0.38 0.05 0.06 -0.04 3.06 2.75 2cypA1 PHE 266 HD2 -0.08 0.02 -0.05 -0.04 7.28 7.13 2cypA1 PHE 266 HE2 0.13 -0.01 -0.18 -0.04 7.38 7.28 2cypA1 PHE 266 HZ 0.13 -0.06 -0.01 -0.04 7.32 7.34 2cypA1 GLU 267 H -0.08 0.56 -0.14 -0.55 8.60 8.39 2cypA1 GLU 267 HA -0.14 0.06 0.21 -0.75 4.29 3.67 2cypA1 GLU 267 HB2 -0.04 0.08 0.11 -0.04 2.09 2.20 2cypA1 GLU 267 HB3 -0.08 0.04 0.19 -0.04 1.99 2.10 2cypA1 GLU 267 HG2 -0.13 -0.03 -0.29 -0.04 2.34 1.86 2cypA1 GLU 267 HG3 -0.11 -0.01 -0.03 -0.04 2.34 2.15 2cypA1 LYS 268 H -0.10 0.47 -0.19 -0.55 8.42 8.04 2cypA1 LYS 268 HA -0.11 -0.03 0.28 -0.75 4.32 3.71 2cypA1 LYS 268 HB2 -0.06 -0.04 0.14 -0.04 1.87 1.87 2cypA1 LYS 268 HB3 -0.06 0.06 0.25 -0.04 1.79 2.00 2cypA1 LYS 268 HG2 -0.03 0.08 -0.23 -0.04 1.46 1.24 2cypA1 LYS 268 HG3 -0.08 -0.07 0.04 -0.04 1.46 1.31 2cypA1 LYS 268 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 2cypA1 LYS 268 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.59 2cypA1 LYS 268 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 2cypA1 LYS 268 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 2cypA1 LEU 269 H -0.09 0.50 -0.24 -0.55 8.37 8.00 2cypA1 LEU 269 HA 0.01 0.01 0.38 -0.75 4.35 4.00 2cypA1 LEU 269 HB2 0.06 0.04 0.15 -0.04 1.64 1.85 2cypA1 LEU 269 HB3 -0.11 0.21 0.14 -0.04 1.64 1.84 2cypA1 LEU 269 HG 0.12 0.00 -0.37 -0.04 1.64 1.35 2cypA1 LEU 269 HD13 0.41 -0.01 -0.04 -0.04 0.93 1.25 2cypA1 LEU 269 HD23 0.38 -0.02 -0.02 -0.04 0.89 1.19 2cypA1 LEU 270 H -0.22 0.54 -0.20 -0.55 8.37 7.95 2cypA1 LEU 270 HA -0.08 0.00 0.72 -0.75 4.35 4.24 2cypA1 LEU 270 HB2 -0.18 0.13 0.06 -0.04 1.64 1.61 2cypA1 LEU 270 HB3 -0.05 -0.12 0.04 -0.04 1.64 1.47 2cypA1 LEU 270 HG -0.71 0.25 0.03 -0.04 1.64 1.17 2cypA1 LEU 270 HD13 -0.24 -0.04 -0.04 -0.04 0.93 0.57 2cypA1 LEU 270 HD23 -0.17 -0.04 -0.01 -0.04 0.89 0.62 2cypA1 GLU 271 H -0.14 0.40 -0.29 -0.55 8.60 8.02 2cypA1 GLU 271 HA -0.04 0.14 0.95 -0.75 4.29 4.59 2cypA1 GLU 271 HB2 -0.09 0.03 -0.01 -0.04 2.09 1.98 2cypA1 GLU 271 HB3 0.12 -0.07 0.07 -0.04 1.99 2.07 2cypA1 GLU 271 HG2 -0.02 -0.04 -0.06 -0.04 2.34 2.18 2cypA1 GLU 271 HG3 -0.13 0.09 -0.16 -0.04 2.34 2.10 2cypA1 ASN 272 H -0.29 0.36 -0.00 -0.55 8.53 8.04 2cypA1 ASN 272 HA -0.62 -0.08 0.47 -0.75 4.76 3.77 2cypA1 ASN 272 HB2 -0.64 0.13 0.19 -0.04 2.88 2.51 2cypA1 ASN 272 HB3 -2.49 -0.05 -0.11 -0.04 2.79 0.09 2cypA1 ASN 272 HD21 0.11 0.22 0.03 -0.04 7.03 7.35 2cypA1 ASN 272 HD22 -0.04 -0.01 0.08 -0.04 7.74 7.73 2cypA1 GLY 273 H -0.57 0.12 0.19 -0.55 8.43 7.63 2cypA1 GLY 273 HA2 0.10 0.00 0.31 -0.51 4.01 3.91 2cypA1 GLY 273 HA3 -0.24 0.16 0.56 -0.51 4.01 3.98 2cypA1 ILE 274 H -0.20 0.45 -0.10 -0.55 8.25 7.85 2cypA1 ILE 274 HA -0.24 0.19 0.78 -0.75 4.18 4.16 2cypA1 ILE 274 HB -0.26 0.09 -0.00 -0.04 1.89 1.68 2cypA1 ILE 274 HG12 0.07 -0.07 -0.21 -0.04 1.49 1.23 2cypA1 ILE 274 HG13 -0.12 0.11 -0.39 -0.04 1.21 0.77 2cypA1 ILE 274 HG23 -0.69 -0.02 -0.28 -0.04 0.93 -0.11 2cypA1 ILE 274 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 2cypA1 THR 275 H -0.26 0.98 0.42 -0.55 8.28 8.86 2cypA1 THR 275 HA -0.08 0.11 0.83 -0.75 4.39 4.50 2cypA1 THR 275 HB -0.12 -0.03 0.10 -0.04 4.32 4.23 2cypA1 THR 275 HG23 -0.04 -0.02 -0.12 -0.04 1.22 1.00 2cypA1 PHE 276 H 0.11 0.23 0.14 -0.55 8.34 8.27 2cypA1 PHE 276 HA -0.04 0.16 0.86 -0.75 4.62 4.84 2cypA1 PHE 276 HB2 -0.08 -0.03 0.09 -0.04 3.15 3.08 2cypA1 PHE 276 HB3 -0.09 0.09 -0.04 -0.04 3.06 2.98 2cypA1 PHE 276 HD2 -0.12 0.02 -0.05 -0.04 7.28 7.10 2cypA1 PHE 276 HE2 -0.21 0.11 -0.13 -0.04 7.38 7.11 2cypA1 PHE 276 HZ -0.24 0.02 -0.13 -0.04 7.32 6.92 2cypA1 PRO 277 HA 0.02 0.05 0.37 -0.51 4.44 4.38 2cypA1 PRO 277 HB2 0.03 -0.11 -0.11 -0.04 2.28 2.05 2cypA1 PRO 277 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2cypA1 PRO 277 HG2 0.02 0.09 0.06 -0.04 2.03 2.16 2cypA1 PRO 277 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2cypA1 PRO 277 HD2 0.07 0.10 0.20 -0.04 3.68 4.01 2cypA1 PRO 277 HD3 -0.02 0.29 0.21 -0.04 3.65 4.09 2cypA1 LYS 278 H 0.01 0.12 0.18 -0.55 8.42 8.18 2cypA1 LYS 278 HA -0.00 0.16 0.36 -0.75 4.32 4.08 2cypA1 ASP 279 H 0.01 -0.04 -0.32 -0.55 8.40 7.50 2cypA1 ASP 279 HA 0.01 0.07 0.40 -0.75 4.63 4.35 2cypA1 ASP 279 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 2cypA1 ASP 279 HB3 0.01 -0.09 0.02 -0.04 2.70 2.60 2cypA1 ALA 280 H 0.02 0.57 -0.39 -0.55 8.40 8.06 2cypA1 ALA 280 HA 0.03 -0.01 0.53 -0.75 4.34 4.13 2cypA1 ALA 280 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 2cypA1 PRO 281 HA -0.04 0.02 0.51 -0.51 4.44 4.42 2cypA1 PRO 281 HB2 -0.23 0.18 -0.16 -0.04 2.28 2.03 2cypA1 PRO 281 HB3 0.07 -0.05 0.11 -0.04 2.02 2.10 2cypA1 PRO 281 HG2 -0.04 -0.03 0.02 -0.04 2.03 1.94 2cypA1 PRO 281 HG3 0.12 0.01 0.07 -0.04 2.03 2.19 2cypA1 PRO 281 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 2cypA1 PRO 281 HD3 0.04 0.14 0.21 -0.04 3.65 4.00 2cypA1 SER 282 H -0.11 0.01 0.13 -0.55 8.46 7.95 2cypA1 SER 282 HA -0.22 0.11 0.39 -0.75 4.49 4.01 2cypA1 SER 282 HB2 -0.10 -0.11 0.10 -0.04 3.95 3.80 2cypA1 SER 282 HB3 -0.15 0.13 -0.06 -0.04 3.93 3.81 2cypA1 PRO 283 HA -0.53 0.10 0.40 -0.51 4.44 3.91 2cypA1 PRO 283 HB2 -0.19 -0.03 -0.08 -0.04 2.28 1.94 2cypA1 PRO 283 HB3 -0.25 -0.00 -0.19 -0.04 2.02 1.54 2cypA1 PRO 283 HG2 -0.23 0.02 -0.01 -0.04 2.03 1.77 2cypA1 PRO 283 HG3 -0.39 0.08 -0.03 -0.04 2.03 1.65 2cypA1 PRO 283 HD2 -0.20 0.06 0.14 -0.04 3.68 3.64 2cypA1 PRO 283 HD3 -0.26 0.16 0.17 -0.04 3.65 3.68 2cypA1 PHE 284 H -0.35 0.66 0.39 -0.55 8.34 8.48 2cypA1 PHE 284 HA -0.18 0.06 0.68 -0.75 4.62 4.43 2cypA1 PHE 284 HB2 -0.46 0.02 0.11 -0.04 3.15 2.77 2cypA1 PHE 284 HB3 -0.40 -0.05 -0.02 -0.04 3.06 2.55 2cypA1 PHE 284 HD2 0.23 0.02 -0.04 -0.04 7.28 7.44 2cypA1 PHE 284 HE2 -0.01 -0.05 -0.05 -0.04 7.38 7.22 2cypA1 PHE 284 HZ 0.20 -0.01 -0.10 -0.04 7.32 7.37 2cypA1 ILE 285 H -0.10 0.21 0.12 -0.55 8.25 7.93 2cypA1 ILE 285 HA -0.10 0.16 0.60 -0.75 4.18 4.08 2cypA1 ILE 285 HB -0.07 -0.03 0.07 -0.04 1.89 1.82 2cypA1 ILE 285 HG12 -0.07 0.01 -0.05 -0.04 1.49 1.33 2cypA1 ILE 285 HG13 -0.05 0.00 -0.07 -0.04 1.21 1.05 2cypA1 ILE 285 HG23 -0.02 0.01 -0.25 -0.04 0.93 0.63 2cypA1 ILE 285 HD13 -0.06 0.01 -0.24 -0.04 0.88 0.55 2cypA1 PHE 286 H -0.07 0.21 -0.07 -0.55 8.34 7.86 2cypA1 PHE 286 HA 0.00 0.01 0.37 -0.75 4.62 4.25 2cypA1 PHE 286 HB2 -0.44 0.04 -0.03 -0.04 3.15 2.67 2cypA1 PHE 286 HB3 -0.84 0.09 -0.01 -0.04 3.06 2.26 2cypA1 PHE 286 HD2 -0.02 0.04 -0.07 -0.04 7.28 7.19 2cypA1 PHE 286 HE2 -0.18 -0.01 -0.11 -0.04 7.38 7.04 2cypA1 PHE 286 HZ 0.26 -0.03 -0.11 -0.04 7.32 7.39 2cypA1 LYS 287 H 0.04 0.07 0.14 -0.55 8.42 8.12 2cypA1 LYS 287 HA -0.01 0.07 0.59 -0.75 4.32 4.22 2cypA1 LYS 287 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 2cypA1 LYS 287 HB3 0.02 0.04 -0.03 -0.04 1.79 1.78 2cypA1 LYS 287 HG2 0.04 0.04 -0.04 -0.04 1.46 1.45 2cypA1 LYS 287 HG3 0.12 -0.04 0.04 -0.04 1.46 1.54 2cypA1 LYS 287 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 2cypA1 LYS 287 HD3 0.03 0.06 -0.07 -0.04 1.68 1.66 2cypA1 LYS 287 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2cypA1 LYS 287 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2cypA1 THR 288 H 0.02 0.09 0.09 -0.55 8.28 7.94 2cypA1 THR 288 HA 0.23 0.17 0.58 -0.75 4.39 4.62 2cypA1 THR 288 HB 0.12 0.02 0.06 -0.04 4.32 4.48 2cypA1 THR 288 HG23 0.10 0.06 -0.05 -0.04 1.22 1.29 2cypA1 LEU 289 H 0.18 0.23 0.09 -0.55 8.37 8.32 2cypA1 LEU 289 HA 0.08 0.08 0.40 -0.75 4.35 4.15 2cypA1 LEU 289 HB2 0.07 0.05 0.08 -0.04 1.64 1.80 2cypA1 LEU 289 HB3 0.06 0.03 0.01 -0.04 1.64 1.70 2cypA1 LEU 289 HG 0.13 -0.03 0.05 -0.04 1.64 1.75 2cypA1 LEU 289 HD13 0.04 0.01 -0.17 -0.04 0.93 0.76 2cypA1 LEU 289 HD23 0.08 0.01 -0.00 -0.04 0.89 0.94 2cypA1 GLU 290 H 0.07 0.12 -0.14 -0.55 8.60 8.11 2cypA1 GLU 290 HA 0.04 0.15 0.31 -0.75 4.29 4.04 2cypA1 GLU 290 HB2 0.05 0.06 0.08 -0.04 2.09 2.25 2cypA1 GLU 290 HB3 0.05 -0.05 0.06 -0.04 1.99 2.01 2cypA1 GLU 290 HG2 0.04 -0.01 -0.22 -0.04 2.34 2.12 2cypA1 GLU 290 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 2cypA1 GLU 291 H 0.05 0.03 -0.34 -0.55 8.60 7.80 2cypA1 GLU 291 HA 0.03 0.12 0.55 -0.75 4.29 4.23 2cypA1 GLU 291 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 2cypA1 GLU 291 HB3 0.03 0.02 0.05 -0.04 1.99 2.04 2cypA1 GLU 291 HG2 0.03 0.05 0.03 -0.04 2.34 2.40 2cypA1 GLU 291 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 2cypA1 GLN 292 H 0.04 0.29 -0.39 -0.55 8.47 7.87 2cypA1 GLN 292 HA 0.03 0.11 0.68 -0.75 4.36 4.42 2cypA1 GLN 292 HB2 0.04 -0.03 0.07 -0.04 2.15 2.19 2cypA1 GLN 292 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 2cypA1 GLN 292 HG2 0.04 -0.03 -0.05 -0.04 2.40 2.32 2cypA1 GLN 292 HG3 0.03 0.02 -0.19 -0.04 2.39 2.21 2cypA1 GLN 292 HE21 0.06 -0.06 -0.18 -0.04 6.97 6.76 2cypA1 GLN 292 HE22 0.05 0.11 -0.80 -0.04 7.69 7.01 2cypA1 GLY 293 H 0.03 0.33 -0.31 -0.55 8.43 7.94 2cypA1 GLY 293 HA2 0.03 0.05 0.26 -0.51 4.01 3.83 2cypA1 GLY 293 HA3 0.02 0.04 0.47 -0.51 4.01 4.03 2cypA1 LEU 294 H 0.04 0.22 -0.28 -0.55 8.37 7.80 2cypA1 LEU 294 HA 0.03 0.22 0.47 -0.75 4.35 4.32 2cypA1 LEU 294 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 2cypA1 LEU 294 HB3 0.04 -0.00 0.02 -0.04 1.64 1.65 2cypA1 LEU 294 HG 0.03 0.02 -0.05 -0.04 1.64 1.60 2cypA1 LEU 294 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 2cypA1 LEU 294 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.84